Dataset Viewer
input
large_stringlengths 417
1.69k
| output
large_stringclasses 2
values | ntokens
uint32 102
505
| task
large_stringclasses 11
values | SMILES
large_stringlengths 2
448
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|---|---|---|---|---|---|
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Clc1cc(NC(=O)CCCCCN2C(=O)CCC2=O)ccc1OC
Answer:
|
(A)
| 151
|
butkiewicz
|
Clc1cc(NC(=O)CCCCCN2C(=O)CCC2=O)ccc1OC
|
[
0.6625363826751709,
-0.2334759533405304,
-0.07000011950731277,
-0.009244635701179504,
0.08822399377822876,
-0.16682502627372742,
0.019055701792240143,
-0.27757424116134644,
0.0743655115365982,
0.2631111741065979,
0.12820500135421753,
0.06418772041797638,
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0.3139156401157379,
0.14477917551994324,
0.06503504514694214,
0.1058390662074089,
-0.011704206466674805,
-0.02301996946334839,
-0.3855828046798706,
-0.0363757461309433
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Clc1ccc(c2nc(sc2)n2[nH]c(c(c2=O)C(/O)=C/C(=O)C)C)cc1
Answer:
|
(A)
| 170
|
butkiewicz
|
Clc1ccc(c2nc(sc2)n2[nH]c(c(c2=O)C(/O)=C/C(=O)C)C)cc1
|
[
0.04112330079078674,
-0.09465020149946213,
0.11423840373754501,
-0.1405852735042572,
0.33897823095321655,
-0.29922211170196533,
0.19431404769420624,
0.05628182739019394,
-0.02250780165195465,
0.3531041443347931,
0.09676340222358704,
0.23319457471370697,
0.11309653520584106,
-0.15116026997566223,
0.43054723739624023,
0.07227031141519547,
-0.0668305903673172,
0.19734089076519012,
-0.03702528774738312,
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0.345508873462677,
-0.447375625371933,
-0.06585973501205444,
-0.10051336884498596,
0.00341014564037323,
-0.13591469824314117,
0.2421952784061432,
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0.16235731542110443,
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0.06330357491970062,
0.0772181898355484,
0.21714001893997192,
0.22072842717170715,
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0.18901310861110687,
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0.0909542664885521,
0.015595227479934692,
-0.21292969584465027,
0.365847110748291,
-0.09707946330308914,
-0.14296592772006989
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(c1c(n2ncc(c2nc1)c1ccc(F)cc1)N)C
Answer:
|
(A)
| 159
|
butkiewicz
|
S(=O)(=O)(c1c(n2ncc(c2nc1)c1ccc(F)cc1)N)C
|
[
0.0015926957130432129,
0.11148998886346817,
-0.07412069290876389,
-0.011268451809883118,
-0.0429377444088459,
-0.045160070061683655,
0.21635690331459045,
-0.3471394181251526,
-0.14368382096290588,
0.9707298874855042,
0.005991820245981216,
0.019860457628965378,
-0.39208346605300903,
-0.17981795966625214,
0.23066681623458862,
-0.2332286834716797,
0.3438948690891266,
-0.11718310415744781,
-0.2148900181055069,
0.27937185764312744,
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0.16595426201820374,
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0.09236892312765121,
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0.13545893132686615,
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0.15268802642822266,
0.20560872554779053,
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0.09262394905090332,
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0.3317042887210846,
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0.4869168698787689,
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0.10309544950723648,
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0.15389776229858398,
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0.29227158427238464,
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0.0919126346707344,
-0.2217141091823578,
0.21115317940711975,
-0.13618960976600647,
-0.3737412095069885
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(Nc1nc2c(nc1Nc1c(n(n(c1=O)c1ccccc1)C)C)cccc2)c1sccc1
Answer:
|
(A)
| 172
|
butkiewicz
|
S(=O)(=O)(Nc1nc2c(nc1Nc1c(n(n(c1=O)c1ccccc1)C)C)cccc2)c1sccc1
|
[
0.043710410594940186,
-0.3185447156429291,
-0.08283543586730957,
0.3306739628314972,
-0.04332392290234566,
-0.09515616297721863,
-0.1190391331911087,
-0.20785373449325562,
0.06652899086475372,
0.49431854486465454,
0.048343807458877563,
0.04673755541443825,
-0.16414868831634521,
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0.14697332680225372,
0.04201497882604599,
0.028925839811563492,
-0.06026805192232132,
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0.2222222238779068,
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0.16495677828788757,
0.23697100579738617,
-0.06153266504406929,
0.12739485502243042,
0.059831567108631134,
0.025865457952022552,
0.05058608949184418,
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0.1757364720106125,
-0.07505522668361664,
0.18457071483135223,
0.14376363158226013,
-0.024435358121991158,
0.06952370703220367,
-0.5861433744430542,
-0.2315087765455246,
-0.28900113701820374,
0.5256069302558899,
0.13603653013706207,
0.2098587155342102,
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0.09052129089832306,
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0.00942125916481018,
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0.1978960782289505,
0.1306380331516266,
0.021615859121084213,
0.5585291385650635,
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0.08451653271913528,
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0.28447845578193665,
-0.042646024376153946,
0.11149924248456955,
-0.22125938534736633,
-0.04414905980229378,
-0.6035857796669006,
-0.06300103664398193,
0.26235783100128174,
-0.08206290006637573,
0.019506216049194336,
0.03193189203739166,
0.14215229451656342,
0.2112187296152115,
0.23326049745082855,
0.3494969606399536,
-0.16207876801490784,
0.059643134474754333,
0.4071030616760254,
0.2936532497406006,
0.0021066218614578247,
0.009167129173874855,
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0.04803317412734032,
0.25545454025268555,
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0.21640890836715698,
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-0.16529807448387146,
0.20587942004203796,
0.025482572615146637,
0.0013654083013534546,
-0.132676899433136,
-0.2672170400619507,
-0.06839577108621597,
0.1270461082458496,
-0.26074692606925964,
0.2744781970977783,
-0.0985807254910469,
-0.14915990829467773
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S1C(CC(OC)=O)C(=O)NC1=O
Answer:
|
(A)
| 145
|
butkiewicz
|
S1C(CC(OC)=O)C(=O)NC1=O
|
[
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0.052636004984378815,
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0.1485491394996643,
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-0.4634662866592407,
0.10502427816390991,
-0.3084316849708557,
-0.12107114493846893,
0.2516889274120331,
-0.06841639429330826,
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0.22849377989768982,
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0.23512691259384155,
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0.36931732296943665,
0.13634781539440155,
-0.3959173262119293,
-0.2097947597503662,
-0.07474541664123535,
0.34604161977767944,
0.021955981850624084,
0.22231262922286987,
0.20850755274295807,
-0.21442049741744995,
-0.12490608543157578,
0.27466699481010437,
0.06468471884727478,
0.059628501534461975,
-0.17738759517669678,
-0.219070166349411,
-0.06412449479103088,
-0.132682666182518,
-0.1340755671262741,
0.3647816777229309,
-0.054456327110528946,
0.09570036828517914,
0.22235950827598572,
0.054311979562044144,
0.26235339045524597,
-0.17572487890720367,
-0.15542349219322205,
0.42777934670448303,
0.27973970770835876,
-0.01631348580121994,
-0.19260741770267487,
0.20434564352035522,
-0.3109857738018036,
0.264370322227478,
-0.3346083164215088,
0.3340270221233368,
-0.1013370081782341,
-0.0349421389400959,
-0.2037806212902069,
-0.04479890316724777,
0.2502484619617462,
-0.29276174306869507,
0.04862922430038452,
0.20768196880817413,
-0.40004193782806396,
0.12038980424404144,
0.045613035559654236,
-0.13521569967269897,
0.08664823323488235,
-0.000013008713722229004,
0.1295556128025055,
0.12865057587623596,
0.15394385159015656,
0.23203754425048828,
0.1320720762014389,
0.1293126493692398,
0.12585829198360443,
0.05866336449980736,
0.08979394286870956,
0.16886042058467865,
-0.09987838566303253,
0.04585236310958862,
-0.12948626279830933,
-0.12553958594799042,
0.03121529519557953,
-0.36485254764556885,
0.21154892444610596,
0.08543068915605545,
-0.14230069518089294,
0.01033085584640503,
-0.1942015141248703,
-0.057486891746520996,
0.14213500916957855,
-0.5470649600028992,
-0.21288526058197021,
-0.18742215633392334,
0.19579587876796722,
-0.051931485533714294,
0.38895758986473083,
-0.5429894924163818,
-0.09048068523406982,
-0.06927307695150375,
-0.3589756488800049,
-0.12754282355308533,
-0.10704995691776276,
-0.1922622174024582,
0.13794399797916412,
-0.402416467666626,
-0.19142918288707733,
0.01881895400583744,
0.4195544421672821,
0.32360532879829407,
0.10292690992355347,
0.16820739209651947,
0.08216304332017899,
0.02787981554865837,
0.1141204833984375
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(CCCOc1c(OC)cccc1OC)c1c(OC)cccc1OC
Answer:
|
(A)
| 150
|
butkiewicz
|
O(CCCOc1c(OC)cccc1OC)c1c(OC)cccc1OC
|
[
0.19932638108730316,
-0.09768825024366379,
-0.3803980052471161,
0.1656700223684311,
-0.011158447712659836,
-0.36323386430740356,
0.0034235231578350067,
0.10116118937730789,
-0.3526454269886017,
0.21828798949718475,
-0.012402772903442383,
0.1393948793411255,
-0.26934292912483215,
-0.31045132875442505,
-0.20863783359527588,
0.07532485574483871,
0.22468852996826172,
-0.038525015115737915,
0.17484548687934875,
-0.17231422662734985,
0.1099727675318718,
0.43678346276283264,
-0.15113496780395508,
-0.17446422576904297,
0.667025089263916,
-0.3016325533390045,
0.12824521958827972,
0.35199612379074097,
-0.37391653656959534,
-0.1243932843208313,
0.2523723244667053,
0.12532299757003784,
-0.07471468299627304,
0.06024690344929695,
-0.3889719247817993,
-0.22667263448238373,
0.027966096997261047,
0.16840940713882446,
-0.19614988565444946,
-0.16707874834537506,
0.01929640769958496,
0.18524383008480072,
0.07382610440254211,
0.1628229171037674,
-0.043785177171230316,
0.236350879073143,
-0.5066670179367065,
0.08845671266317368,
-0.06696837395429611,
0.19150592386722565,
0.29647302627563477,
0.11886486411094666,
0.20188485085964203,
0.12856125831604004,
0.138864666223526,
0.05283243954181671,
-0.42613762617111206,
0.23916001617908478,
-0.1381998360157013,
0.10456724464893341,
0.24997666478157043,
-0.21833869814872742,
0.28695040941238403,
-0.2554526627063751,
0.1868201196193695,
-0.006496816873550415,
-0.06412453204393387,
-0.2864837050437927,
-0.012394443154335022,
-0.16275200247764587,
-0.17064033448696136,
0.19871458411216736,
-0.09300264716148376,
0.01973876543343067,
-0.013101186603307724,
-0.27762216329574585,
-0.2001970261335373,
0.016753599047660828,
0.4689227342605591,
0.11564156413078308,
0.1545064002275467,
-0.14943140745162964,
-0.5333285927772522,
0.45498570799827576,
0.3193761110305786,
0.2329666018486023,
-0.2172015905380249,
-0.15030013024806976,
-0.2599887251853943,
0.1576898843050003,
0.18128252029418945,
-0.25199824571609497,
-0.05710120499134064,
-0.005648400634527206,
-0.11234337091445923,
-0.018208950757980347,
-0.17131979763507843,
-0.09572402387857437,
-0.25000154972076416,
0.39186012744903564,
0.26857295632362366,
0.24215437471866608,
-0.14581987261772156,
-0.07414449751377106,
-0.2612341642379761,
0.41363590955734253,
-0.11829939484596252,
0.13114337623119354,
0.4729466438293457,
0.7057456374168396,
-0.08941247314214706,
0.20853763818740845,
0.0517040379345417,
-0.035384632647037506,
-0.02907579392194748,
0.2496584951877594,
-0.2832680642604828,
0.382037878036499,
-0.20593467354774475,
-0.21470597386360168,
-0.4101252257823944,
0.10790497809648514,
0.030871067196130753,
-0.0898556113243103,
0.43593478202819824,
-0.2054431438446045,
0.2056649923324585,
0.036647193133831024
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(C(C)C(OCC)=O)c1nn(c2ccccc2)c(=O)cc1
Answer:
|
(A)
| 154
|
butkiewicz
|
O(C(C)C(OCC)=O)c1nn(c2ccccc2)c(=O)cc1
|
[
0.18055732548236847,
0.09048246592283249,
-0.31706053018569946,
-0.0979841947555542,
0.08580264449119568,
-0.29212766885757446,
0.0694379210472107,
-0.06256458908319473,
-0.3661802411079407,
0.16820159554481506,
0.07264561951160431,
-0.1480339616537094,
0.23590609431266785,
-0.3198942542076111,
0.36175620555877686,
-0.2802647650241852,
-0.1381208598613739,
0.0017650537192821503,
0.11583872884511948,
-0.10165537148714066,
-0.16612178087234497,
-0.1577395349740982,
0.051412470638751984,
0.07945886999368668,
0.4492948353290558,
-0.6124752759933472,
0.18224948644638062,
-0.08384339511394501,
-0.21930700540542603,
-0.059653569012880325,
-0.08237932622432709,
0.08278306573629379,
-0.07545740157365799,
-0.1458553969860077,
-0.17833223938941956,
-0.1920885294675827,
-0.03914235532283783,
0.00924326479434967,
0.10298626869916916,
0.08337283134460449,
-0.2615584135055542,
-0.3846225440502167,
-0.20737788081169128,
-0.027069956064224243,
-0.025970423594117165,
-0.030507944524288177,
0.23031356930732727,
-0.2929227352142334,
-0.3399616479873657,
0.05508667230606079,
0.24502070248126984,
0.015031283721327782,
0.4174298048019409,
0.2933705747127533,
-0.14201855659484863,
0.2784522473812103,
-0.30068784952163696,
0.27952322363853455,
-0.05151116102933884,
0.1693776398897171,
0.35084080696105957,
-0.20588254928588867,
0.08434449881315231,
0.04118071496486664,
0.2241077721118927,
0.11635484546422958,
0.3106224834918976,
-0.22951747477054596,
-0.05154236778616905,
0.2461252063512802,
-0.12935391068458557,
-0.045741137117147446,
-0.7621133923530579,
0.10228009521961212,
0.02054697833955288,
-0.28908830881118774,
0.021699916571378708,
0.17572641372680664,
0.1673601120710373,
0.09919049590826035,
-0.03419765830039978,
0.0511460155248642,
-0.13249506056308746,
0.24682100117206573,
0.14523163437843323,
0.4987308084964752,
0.25862839818000793,
0.11401113122701645,
-0.1786232441663742,
-0.19956685602664948,
-0.24612852931022644,
-0.38719120621681213,
-0.07389254122972488,
0.041834741830825806,
-0.7594780921936035,
-0.1618574857711792,
-0.36670053005218506,
0.26633960008621216,
0.07473122328519821,
-0.16696330904960632,
0.3535204231739044,
-0.22342084348201752,
-0.2854258716106415,
0.27069270610809326,
0.05532890558242798,
-0.07211731374263763,
-0.5850682258605957,
0.08533365279436111,
0.014368429780006409,
0.3667983114719391,
-0.25227177143096924,
0.038557760417461395,
-0.055076804012060165,
-0.40847012400627136,
-0.15047448873519897,
-0.3013041615486145,
0.2167867124080658,
-0.08892615139484406,
-0.29948490858078003,
-0.2584505081176758,
0.06458751112222672,
-0.22470486164093018,
0.268419474363327,
-0.12532208859920502,
-0.031607791781425476,
-0.11123520880937576,
0.4498535096645355,
-0.2179340124130249
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c(ccc1C)/C=N\NC(=O)c1c2c([nH]c1)cccc2
Answer:
|
(A)
| 157
|
butkiewicz
|
s1c(ccc1C)/C=N\NC(=O)c1c2c([nH]c1)cccc2
|
[
0.43577560782432556,
-0.2080882489681244,
0.22326231002807617,
0.19026049971580505,
0.4213098883628845,
0.00572165846824646,
-0.024334952235221863,
-0.05287677049636841,
0.03177526593208313,
0.6095675826072693,
0.16509166359901428,
-0.11676116287708282,
-0.21094976365566254,
-0.12487469613552094,
0.19042804837226868,
0.07692047953605652,
0.050931237637996674,
0.19241665303707123,
0.09884122759103775,
0.14417065680027008,
-0.14840051531791687,
-0.0959172248840332,
0.2107846438884735,
0.21808981895446777,
0.1110549345612526,
-0.2420589029788971,
-0.10883653163909912,
-0.15881015360355377,
-0.2460068166255951,
-0.4005277752876282,
0.06252022832632065,
0.13258899748325348,
-0.4220881462097168,
-0.23923294246196747,
0.10625769197940826,
0.15322281420230865,
-0.05546969175338745,
0.14177091419696808,
0.07985100895166397,
-0.1308404505252838,
-0.8744025230407715,
0.043025847524404526,
-0.054267510771751404,
0.35019245743751526,
0.20229393243789673,
0.07619594037532806,
-0.22448933124542236,
-0.3536468744277954,
-0.17812347412109375,
0.01400427520275116,
0.020695839077234268,
0.17068330943584442,
0.3753421902656555,
0.021718284115195274,
-0.39015260338783264,
0.08747158199548721,
0.13572785258293152,
0.09567826241254807,
-0.06803172826766968,
-0.018421852961182594,
0.5141755938529968,
-0.19103018939495087,
0.19074389338493347,
0.33642953634262085,
0.6241612434387207,
0.056811749935150146,
0.46832579374313354,
0.3236676752567291,
-0.15485912561416626,
0.3878849148750305,
0.0037842318415641785,
0.3348339796066284,
-0.5756232738494873,
0.35485169291496277,
-0.1138213723897934,
-0.1497441679239273,
-0.15497753024101257,
0.47798508405685425,
0.0048371050506830215,
0.1347818672657013,
-0.013761132955551147,
-0.10482186079025269,
0.18838715553283691,
0.25311341881752014,
0.1332903504371643,
0.22761490941047668,
-0.26262927055358887,
0.37780001759529114,
-0.21078503131866455,
-0.2007727324962616,
-0.06521613895893097,
-0.48009932041168213,
0.28742069005966187,
0.6254870295524597,
-0.08697822690010071,
-0.3231394588947296,
-0.5468744039535522,
0.3764594793319702,
-0.16256821155548096,
-0.08403244614601135,
0.6593805551528931,
0.2789291739463806,
0.3705292344093323,
0.2269117385149002,
-0.36101484298706055,
-0.10623250901699066,
-0.3058299720287323,
0.06478530913591385,
0.4148351550102234,
0.1855379343032837,
-0.2066640853881836,
0.17346367239952087,
0.07773178815841675,
-0.18387623131275177,
0.07667312771081924,
-0.028648050501942635,
-0.14920936524868011,
-0.09070432186126709,
-0.34989315271377563,
-0.03897500038146973,
-0.1957276314496994,
-0.10919441282749176,
0.18122293055057526,
0.03741535544395447,
-0.20877757668495178,
0.3034709095954895,
0.13222113251686096,
0.0997316837310791
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(c1c(C(NC(=O)C)c2c(O)c3ncccc3cc2)ccc(OC)c1)C
Answer:
|
(A)
| 163
|
butkiewicz
|
O(c1c(C(NC(=O)C)c2c(O)c3ncccc3cc2)ccc(OC)c1)C
|
[
0.2618250250816345,
0.07610519975423813,
-0.22241133451461792,
0.10933077335357666,
0.14725199341773987,
-0.2598636746406555,
-0.14847451448440552,
0.13286720216274261,
-0.23126325011253357,
0.07494381815195084,
0.3627645969390869,
-0.1909356713294983,
-0.052092649042606354,
-0.3666000962257385,
0.03334809094667435,
0.044328391551971436,
0.3885108530521393,
-0.1075277030467987,
0.2579655349254608,
-0.3092963695526123,
-0.0471053346991539,
0.21369807422161102,
0.21217580139636993,
-0.09737595170736313,
0.2716597318649292,
-0.06773903965950012,
-0.15804964303970337,
0.24705852568149567,
-0.2261330485343933,
0.07943256944417953,
0.2443559765815735,
0.33774664998054504,
-0.3134217858314514,
0.032666586339473724,
0.11082635819911957,
-0.12229491770267487,
0.28090009093284607,
0.19915372133255005,
0.2110184133052826,
-0.15913023054599762,
-0.3527714014053345,
0.007988562807440758,
0.08914326131343842,
0.39364707469940186,
0.32984936237335205,
-0.2823953926563263,
-0.07306649535894394,
-0.032037150114774704,
0.014688462018966675,
-0.060294970870018005,
0.024550922214984894,
0.026659056544303894,
-0.015575900673866272,
0.09470005333423615,
0.0745549201965332,
0.2271304875612259,
-0.3873506188392639,
0.12057239562273026,
-0.0010828971862792969,
0.03608245030045509,
0.32597360014915466,
-0.033907316625118256,
0.28830868005752563,
-0.25971490144729614,
0.40899842977523804,
0.12100068479776382,
0.19593939185142517,
0.289850115776062,
0.2948319613933563,
0.06929735839366913,
-0.249894917011261,
0.10346511006355286,
-0.3749186396598816,
0.17779549956321716,
-0.06937018036842346,
-0.0663851872086525,
0.5633952021598816,
-0.16318611800670624,
-0.09577416628599167,
0.1924120932817459,
-0.06726297736167908,
0.055688679218292236,
0.07598380744457245,
0.18983802199363708,
0.23053571581840515,
-0.12404752522706985,
0.18392306566238403,
0.20000344514846802,
-0.14403344690799713,
-0.1023339107632637,
0.2496166080236435,
-0.15041521191596985,
0.012904321774840355,
0.3792133033275604,
-0.2532363533973694,
-0.2894630432128906,
-0.373100608587265,
0.2491452395915985,
-0.068604476749897,
0.0923420712351799,
0.27110058069229126,
0.188585102558136,
-0.07978254556655884,
0.2512642741203308,
-0.04276806861162186,
0.07271720468997955,
-0.09507765620946884,
0.17307080328464508,
0.15925970673561096,
0.22150819003582,
-0.17696033418178558,
0.001995563507080078,
-0.09322193264961243,
-0.09405220299959183,
0.04629812017083168,
0.11683151870965958,
-0.12292112410068512,
0.4351809322834015,
-0.4377225935459137,
-0.028088554739952087,
-0.005595196038484573,
0.14070548117160797,
0.23558573424816132,
0.19036486744880676,
-0.044285669922828674,
-0.06320231407880783,
0.0777864009141922,
-0.12962675094604492
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c(NC(c2n(c3c(n2)cc(cc3)C(F)(F)F)CCOCCO)C)nc(c1)C
Answer:
|
(A)
| 169
|
butkiewicz
|
s1c(NC(c2n(c3c(n2)cc(cc3)C(F)(F)F)CCOCCO)C)nc(c1)C
|
[
-0.11283320188522339,
-0.010376691818237305,
0.07447180896997452,
-0.11372619867324829,
-0.039070162922143936,
-0.09120231866836548,
-0.2676161825656891,
0.09722898155450821,
-0.38380807638168335,
0.5318976640701294,
-0.008013710379600525,
0.09722211956977844,
-0.016110524535179138,
-0.3065025210380554,
0.13037380576133728,
-0.040747568011283875,
-0.1787855327129364,
0.13815319538116455,
-0.01777718961238861,
-0.15183648467063904,
-0.02230764925479889,
-0.48889318108558655,
-0.14865024387836456,
0.050440020859241486,
0.21799063682556152,
-0.6538386344909668,
0.4752385914325714,
0.09359809011220932,
0.009578615427017212,
0.1752743124961853,
-0.07258585095405579,
0.08809477835893631,
-0.15692436695098877,
-0.05155859515070915,
-0.059608638286590576,
-0.10316108912229538,
0.18509897589683533,
0.4830094873905182,
-0.021066833287477493,
-0.48249441385269165,
-0.9825470447540283,
0.11792609095573425,
0.4043237268924713,
0.0022034645080566406,
0.36807069182395935,
-0.20168985426425934,
-0.08261910080909729,
0.33268406987190247,
-0.4465269446372986,
-0.21023736894130707,
-0.002076275646686554,
0.11577498912811279,
0.42887216806411743,
0.15451665222644806,
-0.4000624418258667,
0.09013719111680984,
-0.20413941144943237,
0.027875395491719246,
0.17016929388046265,
-0.27711057662963867,
0.6118563413619995,
-0.27024585008621216,
0.4597061574459076,
-0.3638421595096588,
0.13496464490890503,
0.021539989858865738,
-0.12544263899326324,
0.305033415555954,
0.27794983983039856,
-0.0736488401889801,
-0.13156087696552277,
0.02323170006275177,
-0.5661117434501648,
0.16224305331707,
0.16351033747196198,
-0.3361707329750061,
-0.08756262063980103,
0.06953804194927216,
0.04020235314965248,
0.03088787943124771,
0.08614130318164825,
0.2878406047821045,
0.022044192999601364,
0.18757940828800201,
0.18098053336143494,
0.14729620516300201,
0.17065492272377014,
0.042407117784023285,
0.02416730299592018,
0.1535836011171341,
0.26620444655418396,
-0.5890687108039856,
0.1149759516119957,
0.1100374162197113,
-0.255648136138916,
-0.3397415280342102,
-0.4980071485042572,
0.364812433719635,
-0.5488598346710205,
-0.3404931426048279,
0.24614831805229187,
-0.2859978973865509,
-0.01636786386370659,
-0.08392333984375,
0.11865802109241486,
0.23275358974933624,
-0.06225970387458801,
0.2378329485654831,
0.3563958406448364,
0.20979569852352142,
-0.156932532787323,
0.1251237392425537,
-0.07285674661397934,
-0.025957386940717697,
-0.20508639514446259,
-0.23710688948631287,
-0.141656294465065,
0.5460377931594849,
0.20528797805309296,
-0.25645995140075684,
-0.5334585905075073,
0.194679856300354,
0.014249336905777454,
0.03246380388736725,
-0.09060776233673096,
0.08499233424663544,
-0.16243556141853333,
-0.4493493437767029
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c2c(n(Cc3occc3)c1=S)nc(SCC#N)n(c2=O)c1ccc(F)cc1
Answer:
|
(A)
| 167
|
butkiewicz
|
s1c2c(n(Cc3occc3)c1=S)nc(SCC#N)n(c2=O)c1ccc(F)cc1
|
[
0.30511125922203064,
-0.041473113000392914,
-0.07598420977592468,
0.050725288689136505,
-0.1538482904434204,
-0.1733170598745346,
-0.11042331159114838,
-0.01561763510107994,
-0.11467703431844711,
0.23611855506896973,
0.04803464934229851,
0.5242199897766113,
-0.3431210517883301,
-0.27174797654151917,
0.04979686066508293,
0.059507258236408234,
-0.4744987189769745,
-0.2111479640007019,
-0.42344921827316284,
-0.06435991823673248,
0.33384743332862854,
-0.2686474025249481,
-0.047914210706949234,
0.020046565681695938,
0.02909711003303528,
-0.6936647891998291,
0.3350694477558136,
0.054335154592990875,
-0.14644283056259155,
-0.1169031411409378,
-0.05770179256796837,
-0.042531803250312805,
-0.14157508313655853,
-0.16494226455688477,
0.10605829954147339,
-0.012392740696668625,
0.2591070234775543,
0.501814603805542,
0.20567262172698975,
0.08925024420022964,
-0.576139509677887,
0.295522540807724,
-0.11318793892860413,
0.44200819730758667,
-0.09341011196374893,
-0.2900695204734802,
-0.08313090354204178,
0.1788579523563385,
-0.4208943247795105,
0.13445225358009338,
0.1993757039308548,
0.09476348757743835,
0.3074021637439728,
0.14735569059848785,
-0.30512019991874695,
-0.002678006887435913,
0.07183092832565308,
0.1867135614156723,
-0.5972217321395874,
-0.01587497442960739,
0.2974656820297241,
-0.2702525854110718,
0.7062615156173706,
-0.6773131489753723,
0.11972101032733917,
-0.12278781831264496,
-0.16332559287548065,
0.2163408249616623,
0.029128950089216232,
0.39597663283348083,
-0.22054815292358398,
0.10483695566654205,
-0.3334040343761444,
0.18118764460086823,
0.2017764002084732,
-0.3021466135978699,
-0.27024516463279724,
0.03577248752117157,
-0.05292970687150955,
0.30254000425338745,
0.39563971757888794,
0.6940780878067017,
-0.1722826361656189,
0.2961755096912384,
0.2098853439092636,
0.044444259256124496,
-0.12757167220115662,
0.1884869486093521,
-0.09373943507671356,
0.10331413149833679,
0.1393350511789322,
-0.18525922298431396,
0.13995981216430664,
-0.16609521210193634,
-0.4100303053855896,
0.0036017298698425293,
-0.8293777704238892,
0.37004607915878296,
-0.2254883199930191,
-0.26475703716278076,
0.3785798251628876,
-0.01373879425227642,
0.11081496626138687,
0.1939184069633484,
-0.475014328956604,
0.3676079511642456,
0.13579019904136658,
0.24176669120788574,
0.10713781416416168,
0.13595369458198547,
-0.5392453074455261,
-0.09163643419742584,
-0.4186266362667084,
-0.1738603562116623,
0.2283371090888977,
-0.4824582040309906,
-0.19114047288894653,
0.0944245457649231,
0.12985509634017944,
-0.40775370597839355,
-0.3800317049026489,
0.30092281103134155,
-0.004511294886469841,
0.10028804838657379,
0.07233473658561707,
0.2631969749927521,
0.349017471075058,
-0.1592773199081421
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(NCCCN1CCCCCC1)/C=N\O
Answer:
|
(A)
| 143
|
butkiewicz
|
O=C(NCCCN1CCCCCC1)/C=N\O
|
[
0.12215690314769745,
-0.259168416261673,
0.08707071095705032,
-0.07447114586830139,
-0.13873450458049774,
-0.2731735408306122,
0.23282943665981293,
-0.3351374864578247,
0.1654483526945114,
-0.01712767779827118,
0.3243248462677002,
-0.3011156916618347,
-0.26367223262786865,
-0.03929444029927254,
-0.007663678377866745,
-0.07588646560907364,
0.009156323969364166,
-0.023902930319309235,
0.021419577300548553,
-0.0399777889251709,
-0.2582416832447052,
0.02756374143064022,
-0.17525216937065125,
0.32958516478538513,
0.10076414048671722,
-0.4324212670326233,
0.23461005091667175,
-0.22417955100536346,
-0.3357103168964386,
0.03862585872411728,
-0.020402941852808,
0.19783318042755127,
-0.14593753218650818,
-0.23503577709197998,
-0.07565420866012573,
-0.17397576570510864,
0.1571550816297531,
-0.051750436425209045,
0.24102377891540527,
0.047238148748874664,
-0.514129638671875,
-0.013257047161459923,
0.03261497989296913,
0.3040412664413452,
-0.254668653011322,
-0.06749013811349869,
0.1940332055091858,
-0.014352124184370041,
-0.1585507094860077,
0.25263458490371704,
-0.17314669489860535,
0.16215570271015167,
0.33729881048202515,
0.14148442447185516,
0.021872427314519882,
0.3237302303314209,
-0.084801085293293,
-0.36007261276245117,
-0.20882686972618103,
-0.09640958905220032,
-0.06828384846448898,
-0.268270879983902,
0.0708155483007431,
0.29325753450393677,
0.6003457307815552,
-0.041669927537441254,
0.320916086435318,
0.14080579578876495,
0.19180405139923096,
0.148382306098938,
-0.17856140434741974,
0.28117939829826355,
-0.24563375115394592,
0.4099556505680084,
0.16248035430908203,
-0.14684990048408508,
-0.30548280477523804,
0.1658351719379425,
-0.028021274134516716,
0.301119863986969,
-0.22651858627796173,
0.012037590146064758,
0.16345950961112976,
0.20630325376987457,
-0.07585880160331726,
-0.06055080145597458,
0.09956067055463791,
0.31973257660865784,
0.18100577592849731,
-0.06351976841688156,
-0.25692474842071533,
-0.3775702118873596,
0.44901537895202637,
0.2890615463256836,
-0.4349488615989685,
-0.19229307770729065,
-0.11669543385505676,
-0.01977635733783245,
0.04119836539030075,
-0.1563299149274826,
0.3370538055896759,
-0.28142428398132324,
0.16319426894187927,
-0.004160404205322266,
-0.6294441819190979,
0.04484228417277336,
-0.2790684998035431,
0.039464905858039856,
0.312549352645874,
-0.007894918322563171,
-0.04079955071210861,
0.254562109708786,
0.07748304307460785,
0.017468858510255814,
0.042436763644218445,
-0.1220579743385315,
-0.11729007214307785,
0.06976845860481262,
-0.3052181005477905,
-0.12713906168937683,
-0.1414206475019455,
0.29063066840171814,
-0.12788531184196472,
-0.014371681958436966,
0.16193991899490356,
0.017253216356039047,
0.19032105803489685,
0.08995459973812103
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: o1c2c(c(=O)c(Oc3c(OCC)cccc3)c1C)ccc(OC(=O)c1occc1)c2
Answer:
|
(A)
| 166
|
butkiewicz
|
o1c2c(c(=O)c(Oc3c(OCC)cccc3)c1C)ccc(OC(=O)c1occc1)c2
|
[
0.5145803093910217,
0.07163693755865097,
-0.19618700444698334,
0.3787943422794342,
0.05315196141600609,
-0.02068459987640381,
-0.22067037224769592,
0.041432105004787445,
-0.22764058411121368,
0.16592726111412048,
0.03673350065946579,
0.1276596635580063,
-0.06535228341817856,
-0.2867419719696045,
-0.16029369831085205,
0.3104200065135956,
0.030357103794813156,
-0.023558638989925385,
-0.247701033949852,
-0.0040976256132125854,
-0.06606002151966095,
0.46247386932373047,
-0.13450394570827484,
-0.186140775680542,
0.3524268567562103,
-0.7614750862121582,
0.059595655649900436,
-0.22131037712097168,
-0.3347369432449341,
-0.14110158383846283,
0.11982844024896622,
-0.04629817605018616,
0.08608013391494751,
-0.22966793179512024,
-0.12381812930107117,
-0.19671036303043365,
-0.053482383489608765,
0.3180219829082489,
-0.16329482197761536,
-0.16936877369880676,
-0.08001093566417694,
0.25229498744010925,
0.09183751046657562,
-0.004266038537025452,
0.26022765040397644,
-0.21489474177360535,
0.08743298053741455,
-0.08562979847192764,
-0.09686145186424255,
0.4337317943572998,
0.272554874420166,
0.31036072969436646,
0.35014820098876953,
0.08192970603704453,
0.044114600867033005,
-0.10080946981906891,
-0.19013969600200653,
0.30711716413497925,
-0.20521539449691772,
-0.02106553316116333,
0.15464118123054504,
-0.1060253232717514,
0.24403980374336243,
-0.2385110855102539,
-0.12593908607959747,
-0.0877167358994484,
0.04835086315870285,
0.11912869662046432,
0.24053478240966797,
0.11014694720506668,
0.19775143265724182,
0.11317330598831177,
0.03045666217803955,
0.020238321274518967,
-0.17773042619228363,
-0.41023969650268555,
-0.14077220857143402,
0.15548786520957947,
0.08486326038837433,
0.029221201315522194,
0.25034186244010925,
0.4356222450733185,
-0.3272789418697357,
0.41073310375213623,
0.5652472376823425,
-0.009539812803268433,
-0.013340234756469727,
-0.1305478811264038,
-0.33295392990112305,
0.12570562958717346,
0.12526418268680573,
-0.5157731771469116,
0.1132345050573349,
-0.13412828743457794,
-0.5630939602851868,
-0.06404721736907959,
-0.5985388159751892,
0.24876536428928375,
0.01569662243127823,
-0.00921616330742836,
0.4083772301673889,
-0.18573977053165436,
-0.20683708786964417,
0.05822625011205673,
-0.4116983413696289,
0.07250699400901794,
-0.1960994303226471,
0.3019272983074188,
0.7979151010513306,
0.17312702536582947,
-0.0949302539229393,
0.1074853241443634,
-0.1408160775899887,
-0.04614704102277756,
0.09399855881929398,
-0.15534695982933044,
0.17517060041427612,
0.23181501030921936,
-0.2627061903476715,
-0.03746454417705536,
-0.2345695197582245,
0.07960918545722961,
0.03441357612609863,
-0.17471754550933838,
-0.041152313351631165,
0.37248367071151733,
0.23394429683685303,
0.1874002069234848
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(c1n(c2c(n(c(=O)n(c2=O)C)C)n1)Cc1ccccc1)c1ccc(OC)cc1
Answer:
|
(A)
| 170
|
butkiewicz
|
O(c1n(c2c(n(c(=O)n(c2=O)C)C)n1)Cc1ccccc1)c1ccc(OC)cc1
|
[
0.5190319418907166,
-0.07306027412414551,
-0.4984009861946106,
-0.14991211891174316,
-0.34532952308654785,
-0.12506777048110962,
0.09489455074071884,
-0.004340644925832748,
-0.34419241547584534,
0.23495334386825562,
0.26764994859695435,
-0.18736161291599274,
0.012513592839241028,
-0.36925095319747925,
0.2627014219760895,
0.02269640937447548,
-0.059838492423295975,
-0.10213756561279297,
-0.16383008658885956,
-0.29708462953567505,
-0.07947901636362076,
0.2466205209493637,
0.058282118290662766,
-0.33324575424194336,
0.24699366092681885,
-0.15598079562187195,
0.025996439158916473,
0.03650885820388794,
-0.21134591102600098,
-0.25502142310142517,
-0.07975637912750244,
0.3814905285835266,
0.0321061909198761,
-0.14498871564865112,
-0.08275596797466278,
-0.0961301177740097,
-0.18698354065418243,
0.1448366641998291,
-0.02726663276553154,
-0.16137869656085968,
-0.6288294196128845,
-0.20775730907917023,
-0.05158202350139618,
-0.1435035914182663,
0.05149997025728226,
0.06912261247634888,
0.21451959013938904,
0.26896703243255615,
-0.11357040703296661,
0.15005889534950256,
-0.07505068182945251,
0.09248712658882141,
0.03420266509056091,
0.3143594563007355,
0.025710519403219223,
0.37331700325012207,
-0.5087906122207642,
-0.15374404191970825,
-0.5575001835823059,
0.35822615027427673,
0.4373413920402527,
-0.35495051741600037,
0.6344646215438843,
-0.2050861120223999,
0.010745570063591003,
0.1601131707429886,
0.2343362271785736,
0.2757207453250885,
0.20115789771080017,
0.04818064719438553,
-0.03828052431344986,
-0.07209673523902893,
-0.5784353017807007,
0.10407492518424988,
0.2670075297355652,
-0.014374837279319763,
-0.0885070264339447,
0.16702058911323547,
0.09781681001186371,
0.2498108297586441,
0.4104025959968567,
0.28246551752090454,
-0.06512416899204254,
0.41784435510635376,
0.3072151839733124,
0.17228910326957703,
0.14898234605789185,
0.41885435581207275,
-0.22480657696723938,
0.24664559960365295,
0.14783969521522522,
-0.42602068185806274,
-0.3910411298274994,
-0.10692472010850906,
-0.26751717925071716,
-0.18693530559539795,
-0.5254600048065186,
0.1724291741847992,
-0.391075074672699,
0.08740054070949554,
0.7077994346618652,
-0.13450239598751068,
-0.3024415671825409,
0.27400875091552734,
0.07082946598529816,
0.2106625735759735,
-0.2194664478302002,
0.24126386642456055,
0.2622140049934387,
0.26493093371391296,
-0.34399762749671936,
0.0008104071021080017,
-0.39253026247024536,
-0.41819700598716736,
-0.0003755241632461548,
-0.553337037563324,
-0.08236224204301834,
0.19821299612522125,
-0.12486974149942398,
-0.017037883400917053,
-0.2587035298347473,
-0.2624771296977997,
-0.015323126688599586,
-0.03582620620727539,
-0.1430189609527588,
0.19508618116378784,
0.3312819004058838,
-0.11096140742301941
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)c3ccc(nc3)N)cc(OC)c2)ccc1
Answer:
|
(A)
| 167
|
butkiewicz
|
FC(F)(F)c1cc(NC(=O)c2cc(NC(=O)c3ccc(nc3)N)cc(OC)c2)ccc1
|
[
0.18712569773197174,
0.058160968124866486,
-0.17900189757347107,
0.3625337481498718,
0.014383528381586075,
-0.273842990398407,
-0.37045037746429443,
-0.17196279764175415,
-0.17182540893554688,
0.5655466318130493,
0.35050445795059204,
0.02770792692899704,
-0.12927068769931793,
0.10167084634304047,
-0.0966283529996872,
0.17701704800128937,
0.031103083863854408,
0.20629411935806274,
0.21191945672035217,
-0.07388798892498016,
-0.11431951075792313,
0.14686338603496552,
-0.0952075943350792,
0.012018449604511261,
0.03128711134195328,
-0.710460901260376,
0.15238678455352783,
0.1763436496257782,
-0.15370506048202515,
0.06660669296979904,
-0.09842318296432495,
0.0804768055677414,
-0.6697524785995483,
-0.45116621255874634,
0.2562168836593628,
-0.17745335400104523,
0.31474778056144714,
0.22805988788604736,
-0.17012426257133484,
-0.3944021463394165,
-0.3198586106300354,
0.40906357765197754,
-0.26111751794815063,
0.3496463894844055,
0.44158270955085754,
-0.09724390506744385,
-0.23192459344863892,
0.3808210790157318,
-0.15942272543907166,
-0.12105323374271393,
-0.2608300745487213,
0.03714502602815628,
0.11560597270727158,
-0.0028147604316473007,
-0.06315986067056656,
0.16001787781715393,
-0.21267540752887726,
0.09712041914463043,
-0.07813295722007751,
0.09133724123239517,
0.13947954773902893,
-0.1081322431564331,
0.22867725789546967,
-0.09032325446605682,
0.31899797916412354,
0.2878015637397766,
-0.18556618690490723,
0.5293499231338501,
0.033329058438539505,
0.11769966036081314,
-0.15315549075603485,
-0.027355391532182693,
-0.7487626075744629,
0.2214421033859253,
-0.099139004945755,
0.1226450651884079,
0.1896364688873291,
0.11719444394111633,
-0.039371006190776825,
0.026654066517949104,
0.2798522710800171,
0.27980971336364746,
-0.0192556194961071,
-0.13257159292697906,
0.413773775100708,
0.05801607668399811,
0.24944284558296204,
-0.12147354334592819,
-0.012064121663570404,
-0.10320994257926941,
0.0536063052713871,
-0.16841727495193481,
-0.006506722420454025,
-0.07088171690702438,
-0.07185511291027069,
-0.2159644067287445,
-0.47399595379829407,
0.01756180450320244,
-0.39478927850723267,
-0.1097441166639328,
0.28762906789779663,
-0.06990259140729904,
-0.04129713773727417,
-0.2570335268974304,
-0.023921355605125427,
0.032029684633016586,
0.04129266366362572,
0.3399972915649414,
0.05663420259952545,
0.08375290781259537,
0.037509672343730927,
-0.08072906732559204,
0.11115296185016632,
0.004361076280474663,
-0.029459983110427856,
-0.31576141715049744,
0.1490657925605774,
0.3348393738269806,
-0.10510361194610596,
-0.19181093573570251,
-0.14975108206272125,
-0.14759883284568787,
-0.05692315846681595,
-0.14779406785964966,
-0.32038411498069763,
0.06534276902675629,
-0.14648029208183289,
-0.28358399868011475
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(c2c(n(c(=O)[nH]c2=O)C)n1)CCOCC)CC(OCc1ccccc1)=O
Answer:
|
(A)
| 168
|
butkiewicz
|
S(c1n(c2c(n(c(=O)[nH]c2=O)C)n1)CCOCC)CC(OCc1ccccc1)=O
|
[
0.011213243007659912,
-0.16338402032852173,
-0.2891407012939453,
-0.1425550878047943,
-0.16902342438697815,
-0.22583146393299103,
0.027646474540233612,
-0.18263030052185059,
-0.2268151491880417,
0.38593965768814087,
-0.04436936229467392,
-0.029167674481868744,
-0.06335608661174774,
-0.12026020884513855,
0.3898187577724457,
0.2674923241138458,
-0.43822377920150757,
-0.15601596236228943,
0.026575595140457153,
-0.29756292700767517,
-0.03320853412151337,
-0.29239246249198914,
-0.21531501412391663,
-0.33651959896087646,
-0.08031115680932999,
-0.46335679292678833,
0.4944964349269867,
-0.10290876030921936,
-0.1191851794719696,
0.05236450582742691,
-0.07558581233024597,
-0.12181570380926132,
-0.050611235201358795,
-0.18973785638809204,
-0.22885292768478394,
-0.04363527148962021,
0.08676926791667938,
0.264655202627182,
0.1398153007030487,
0.20897790789604187,
-0.5538918375968933,
-0.17260649800300598,
0.056286003440618515,
0.2967642843723297,
0.01577921397984028,
-0.09122912585735321,
0.022696346044540405,
0.17680585384368896,
-0.3201707601547241,
0.014301031827926636,
0.014633309096097946,
0.03557414188981056,
0.17197436094284058,
0.27698376774787903,
0.007754098623991013,
0.048129402101039886,
-0.16491146385669708,
0.17148849368095398,
-0.07128112763166428,
0.06000906974077225,
0.420322448015213,
-0.25222644209861755,
0.6926770210266113,
-0.36752432584762573,
0.3518628478050232,
0.06100334972143173,
0.42362454533576965,
-0.42330852150917053,
-0.2018127590417862,
-0.02650197595357895,
-0.2914445996284485,
-0.05149872973561287,
-0.6259613037109375,
0.29938986897468567,
0.1411668360233307,
-0.04065907746553421,
-0.1534876525402069,
0.020004138350486755,
0.27434030175209045,
-0.024960797280073166,
0.3410455882549286,
0.20332784950733185,
-0.3176001310348511,
0.20887276530265808,
0.16544394195079803,
0.23021283745765686,
0.2253158688545227,
0.05600059777498245,
-0.19500665366649628,
0.18582044541835785,
0.006034892052412033,
-0.02132616937160492,
-0.12738673388957977,
-0.02303541637957096,
-0.2981570363044739,
0.032565608620643616,
-0.2489500641822815,
0.227991983294487,
0.046042464673519135,
0.18337062001228333,
0.2106381356716156,
-0.18144378066062927,
-0.022496014833450317,
0.03249464929103851,
-0.37514054775238037,
0.24159260094165802,
-0.17524564266204834,
0.24269039928913116,
-0.017543509602546692,
0.35164526104927063,
-0.6056457161903381,
-0.14365911483764648,
-0.1075296550989151,
-0.36127611994743347,
-0.05167587846517563,
-0.22862449288368225,
0.25471335649490356,
-0.22375664114952087,
0.04598638415336609,
-0.2085939198732376,
-0.14345400035381317,
-0.17506536841392517,
0.053895071148872375,
-0.14992545545101166,
-0.016991078853607178,
0.04307221621274948,
0.4172576665878296,
-0.013237521052360535
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(c2c(OC)cccc2)cnn1)CC(=O)NCc1sccc1
Answer:
|
(A)
| 155
|
butkiewicz
|
S(c1n(c2c(OC)cccc2)cnn1)CC(=O)NCc1sccc1
|
[
0.12080870568752289,
0.008074350655078888,
0.1383165717124939,
-0.06807182729244232,
0.06371451169252396,
0.12712091207504272,
0.08200936019420624,
-0.20088116824626923,
-0.3780478835105896,
0.4743996858596802,
0.01814117655158043,
0.5431212186813354,
-0.14071251451969147,
-0.24121133983135223,
0.633626401424408,
0.03135724738240242,
-0.7569183707237244,
-0.22006580233573914,
-0.4891831874847412,
-0.016289785504341125,
-0.0031636804342269897,
-0.011074477806687355,
0.10923842340707779,
0.3897971212863922,
-0.1752004623413086,
-0.585666835308075,
0.35625043511390686,
-0.04913138598203659,
0.07643615454435349,
-0.1325608789920807,
0.05252980440855026,
0.06440749764442444,
0.03925265371799469,
-0.055099647492170334,
0.08515056222677231,
-0.15918594598770142,
0.3452231287956238,
0.4081292152404785,
0.34981268644332886,
-0.16911016404628754,
-0.5313820838928223,
0.13126572966575623,
-0.12464110553264618,
0.44083476066589355,
0.005675322376191616,
-0.02350936084985733,
-0.23713438212871552,
0.11853994429111481,
-0.24120603501796722,
-0.022922202944755554,
0.329243004322052,
0.3067662715911865,
0.36845189332962036,
0.38027065992355347,
-0.09010682255029678,
0.34069228172302246,
-0.290555864572525,
0.16511417925357819,
-0.14882507920265198,
0.006810101680457592,
0.058535248041152954,
0.14069269597530365,
0.5546225309371948,
-0.6159008741378784,
0.43530845642089844,
0.02903110161423683,
0.04096446931362152,
0.2969176173210144,
-0.09100840985774994,
0.48689717054367065,
-0.4811067283153534,
0.14721666276454926,
-0.5987849235534668,
0.3968363106250763,
-0.16836397349834442,
-0.5637374520301819,
-0.14006511867046356,
0.39023321866989136,
0.2168857902288437,
0.17777007818222046,
0.0762442797422409,
0.3340323567390442,
-0.18254153430461884,
0.6120172142982483,
0.23779159784317017,
0.3338758945465088,
0.04581804946064949,
0.11626721918582916,
-0.10511912405490875,
-0.12386615574359894,
0.24808494746685028,
-0.24801763892173767,
-0.15544970333576202,
-0.08103068172931671,
-0.3789403438568115,
-0.01449902355670929,
-0.6563340425491333,
0.5354439616203308,
-0.24731871485710144,
-0.14109188318252563,
0.32201087474823,
0.14179587364196777,
0.05345236510038376,
0.43467140197753906,
-0.46543633937835693,
0.05681360140442848,
-0.09765204787254333,
0.14763815701007843,
0.07645830512046814,
0.2759326100349426,
-0.5043799877166748,
-0.02478904277086258,
0.08776572346687317,
-0.2744077742099762,
0.2600613236427307,
-0.31811487674713135,
-0.13453176617622375,
0.18730461597442627,
-0.16101734340190887,
-0.24091000854969025,
-0.25224584341049194,
0.22087757289409637,
-0.2500491738319397,
0.16434717178344727,
0.07394617795944214,
-0.13841649889945984,
0.06638199090957642,
-0.1364031434059143
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(NCCCc1n(c2c(n1)cccc2)Cc1ccc(cc1)C)C
Answer:
|
(A)
| 157
|
butkiewicz
|
O=C(NCCCc1n(c2c(n1)cccc2)Cc1ccc(cc1)C)C
|
[
0.46488064527511597,
0.026480145752429962,
0.028960995376110077,
0.09304336458444595,
0.09391389787197113,
0.07112935185432434,
0.09958194941282272,
0.022837897762656212,
-0.19751164317131042,
0.03434184193611145,
0.43754374980926514,
0.12823259830474854,
-0.33420103788375854,
0.14111247658729553,
0.11057999730110168,
0.38012444972991943,
0.23048090934753418,
0.006528828293085098,
0.3436853885650635,
-0.06681090593338013,
0.2153564691543579,
0.10155878216028214,
0.11356449872255325,
0.11439598351716995,
0.0012714862823486328,
-0.2596910893917084,
0.03639302775263786,
-0.043605197221040726,
0.19490039348602295,
-0.042107030749320984,
-0.1011490672826767,
0.5383270978927612,
-0.0981745570898056,
-0.15677513182163239,
0.0010616928339004517,
-0.1617758870124817,
0.026477769017219543,
0.1987161934375763,
0.37867361307144165,
0.0009281709790229797,
-0.5883944630622864,
0.08886785060167313,
-0.1075483113527298,
0.28774505853652954,
0.19749999046325684,
0.0008910559117794037,
-0.1806362122297287,
-0.22473877668380737,
-0.23194439709186554,
-0.06215618550777435,
0.08009253442287445,
0.11692237854003906,
0.05853477120399475,
0.2808796763420105,
-0.1447138786315918,
0.3472249507904053,
-0.08230777829885483,
0.05831540375947952,
0.022229403257369995,
-0.12089227885007858,
0.1597621887922287,
-0.39705371856689453,
0.507735013961792,
0.00597253767773509,
0.274502694606781,
-0.04905226081609726,
0.04125209152698517,
0.4976961016654968,
0.2751926779747009,
0.1964968591928482,
0.03341821953654289,
0.2479284405708313,
-0.8021779656410217,
0.10156381130218506,
0.08342140913009644,
-0.11398463696241379,
-0.01747307740151882,
0.2436150163412094,
0.018634002655744553,
0.0007078014314174652,
0.08971486985683441,
-0.3426418602466583,
-0.04679706692695618,
0.3729375898838043,
0.20495830476284027,
0.2838207185268402,
0.002340152859687805,
0.1589159071445465,
-0.07482875883579254,
-0.013407012447714806,
0.19556042551994324,
-0.6423919200897217,
-0.048027873039245605,
0.2939136326313019,
0.035143762826919556,
0.016788780689239502,
-0.5010150671005249,
0.31429484486579895,
-0.08103100955486298,
-0.06535136699676514,
0.3689800202846527,
-0.06687484681606293,
-0.172043114900589,
-0.009851597249507904,
-0.22821813821792603,
-0.0448896586894989,
-0.5255966186523438,
0.18443046510219574,
0.10113763809204102,
0.09090069681406021,
-0.14187604188919067,
-0.0650741308927536,
-0.3151732087135315,
-0.1437520980834961,
0.051959436386823654,
-0.1066175326704979,
0.08490201085805893,
0.22686198353767395,
-0.022533155977725983,
-0.018566831946372986,
-0.056606441736221313,
0.029267773032188416,
0.28136250376701355,
0.2605241537094116,
-0.14155864715576172,
0.0020982325077056885,
0.09430932998657227,
-0.12372325360774994
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: FC(F)(F)c1n(N\C=C2\C(=O)CC(CC2=O)(C)C)c(=O)c2c(n1)cccc2
Answer:
|
(A)
| 172
|
butkiewicz
|
FC(F)(F)c1n(N\C=C2\C(=O)CC(CC2=O)(C)C)c(=O)c2c(n1)cccc2
|
[
0.2595391273498535,
-0.1942034810781479,
-0.28416886925697327,
0.24878767132759094,
-0.003335610032081604,
-0.2992706596851349,
0.274131715297699,
-0.028487514704465866,
-0.27217549085617065,
0.4025001525878906,
0.3881702423095703,
0.09956793487071991,
-0.23949459195137024,
-0.529878556728363,
-0.12176533043384552,
-0.033100247383117676,
0.30389153957366943,
0.36368176341056824,
0.040120914578437805,
0.16731877624988556,
-0.02695336379110813,
-0.25388801097869873,
0.1887073665857315,
-0.19101235270500183,
0.1949775367975235,
-0.2893200218677521,
0.1693863570690155,
0.1104254275560379,
-0.04190259426832199,
0.09130718559026718,
-0.20610061287879944,
0.49512365460395813,
-0.5904468297958374,
-0.34793609380722046,
0.05760156735777855,
0.17560967803001404,
0.24629274010658264,
0.33657363057136536,
0.03982613980770111,
-0.11750683188438416,
-0.6819217801094055,
-0.021072635427117348,
0.10179756581783295,
-0.0006348788738250732,
0.20325040817260742,
-0.07759127020835876,
0.01217970997095108,
0.16399070620536804,
-0.1451018750667572,
0.027103111147880554,
-0.22344854474067688,
0.021425101906061172,
-0.2255234271287918,
-0.010036179795861244,
-0.19887080788612366,
-0.1471029818058014,
0.015763938426971436,
0.36553823947906494,
-0.26895779371261597,
-0.15770992636680603,
0.2018337845802307,
-0.21874861419200897,
0.3922443389892578,
-0.3250907063484192,
0.3549022674560547,
0.047566525638103485,
-0.06732506304979324,
-0.06208834797143936,
0.19277127087116241,
0.18769940733909607,
-0.1445639729499817,
0.0010772645473480225,
-0.5013304352760315,
0.06390825659036636,
-0.009266059845685959,
0.23110021650791168,
0.4590514004230499,
0.2876458168029785,
0.04857494309544563,
0.004017356783151627,
0.3295252323150635,
0.35044845938682556,
-0.05762774497270584,
-0.034848473966121674,
0.13478049635887146,
0.1994619071483612,
0.20599359273910522,
0.26817259192466736,
-0.35422325134277344,
0.2645677924156189,
0.08986696600914001,
-0.6410137414932251,
0.16478651762008667,
0.19726696610450745,
-0.27773168683052063,
-0.17772901058197021,
-0.37118804454803467,
-0.08744700253009796,
-0.3541635274887085,
-0.056005191057920456,
0.5832767486572266,
-0.3801652193069458,
-0.10852713137865067,
0.031421925872564316,
0.2975785732269287,
0.16706764698028564,
0.06999392062425613,
-0.043236806988716125,
0.4443431794643402,
0.17034628987312317,
-0.5404179692268372,
0.2729589343070984,
-0.30298322439193726,
0.03723450005054474,
-0.11216285824775696,
-0.19520917534828186,
0.22515329718589783,
0.1856154352426529,
-0.16488929092884064,
0.03593333065509796,
-0.15836802124977112,
0.17977274954319,
0.09067902714014053,
0.047799721360206604,
-0.2452421486377716,
-0.08592113107442856,
0.3762950897216797,
-0.3710974454879761
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O1C(CCC1)Cn1c(c2ccccc2)cnc1N
Answer:
|
(A)
| 146
|
butkiewicz
|
O1C(CCC1)Cn1c(c2ccccc2)cnc1N
|
[
0.1688239872455597,
-0.08369266241788864,
-0.008196838200092316,
0.12882713973522186,
-0.3455283045768738,
-0.571912944316864,
0.35502251982688904,
0.23612888157367706,
-0.13651885092258453,
0.07787294685840607,
0.26611801981925964,
-0.04690707474946976,
-0.2968587875366211,
0.09380470216274261,
0.39401668310165405,
-0.1014222726225853,
0.11903830617666245,
0.21165940165519714,
0.2161809802055359,
-0.10155300050973892,
-0.10787562280893326,
-0.20787645876407623,
0.07990629225969315,
-0.015774551779031754,
0.12102271616458893,
-0.13361045718193054,
0.18583233654499054,
0.09956572949886322,
-0.10859794914722443,
-0.10963352024555206,
0.15191304683685303,
0.1446514129638672,
0.07472886145114899,
0.07590624690055847,
0.04140545427799225,
-0.17255163192749023,
-0.025009259581565857,
-0.12402903288602829,
0.10852580517530441,
-0.11116346716880798,
-0.48314565420150757,
0.27513736486434937,
-0.19257852435112,
0.027629420161247253,
-0.21174649894237518,
0.3050287961959839,
0.04988035559654236,
-0.023578353226184845,
0.015318958088755608,
-0.22268278896808624,
0.10045663267374039,
0.05123438313603401,
-0.16025079786777496,
0.06524176150560379,
-0.12494538724422455,
0.1852492094039917,
-0.1974593698978424,
-0.003301510587334633,
0.02838324010372162,
0.09774837642908096,
0.07802023738622665,
-0.1446055918931961,
0.41084396839141846,
0.0799470841884613,
0.30185580253601074,
0.1690036952495575,
-0.055379439145326614,
0.1898912489414215,
0.16425247490406036,
0.1118069440126419,
0.13330066204071045,
0.36907482147216797,
-0.5171992778778076,
-0.037067655473947525,
0.3412642776966095,
-0.23540213704109192,
0.008954521268606186,
0.1419495940208435,
-0.07040822505950928,
0.006774861365556717,
-0.18791832029819489,
0.08336112648248672,
-0.01200825534760952,
-0.051399778574705124,
0.11485141515731812,
0.1535768061876297,
0.04691992700099945,
-0.03714454919099808,
-0.22658978402614594,
0.15647876262664795,
0.0703384056687355,
-0.24820071458816528,
0.176339790225029,
0.006617257371544838,
-0.31562450528144836,
0.0008847042918205261,
-0.4273599088191986,
0.2988699674606323,
-0.08506190776824951,
0.24886266887187958,
-0.04027511179447174,
-0.16580617427825928,
0.10183266550302505,
-0.21149073541164398,
-0.14368192851543427,
0.2813236713409424,
-0.3472617566585541,
0.15749643743038177,
0.1869044005870819,
-0.03181251883506775,
-0.12184429913759232,
0.0395904965698719,
-0.13643154501914978,
-0.29795756936073303,
-0.05429694056510925,
-0.26985251903533936,
-0.18556274473667145,
0.110720694065094,
0.022836795076727867,
-0.06289976835250854,
-0.11329755932092667,
0.2038872092962265,
0.1276688128709793,
-0.04851274564862251,
0.08424347639083862,
-0.14752578735351562,
0.06656277924776077,
-0.07472613453865051
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1cc(nc1Nc1ccc(cc1)C)c1n2c(nc1C)nccc2
Answer:
|
(A)
| 155
|
butkiewicz
|
s1cc(nc1Nc1ccc(cc1)C)c1n2c(nc1C)nccc2
|
[
0.06021282076835632,
0.02396334707736969,
0.3012629449367523,
-0.09471295773983002,
-0.14893580973148346,
-0.10252067446708679,
-0.02077348530292511,
0.185586079955101,
-0.4651274085044861,
0.3796243965625763,
0.13713479042053223,
0.3403303027153015,
-0.34962525963783264,
-0.4192385673522949,
0.2914581000804901,
0.1984274685382843,
-0.06509718298912048,
0.05332399904727936,
0.005276814103126526,
0.07002536952495575,
0.0788431242108345,
-0.020581724122166634,
0.14149928092956543,
0.10435324162244797,
0.2016592174768448,
-0.2776711881160736,
0.3244911730289459,
-0.02564743347465992,
0.011113502085208893,
-0.27688536047935486,
0.1946539580821991,
0.21962803602218628,
0.26874494552612305,
-0.04801678657531738,
-0.08863519132137299,
-0.010665953159332275,
0.11548095941543579,
0.3064117729663849,
0.005083851516246796,
-0.31317850947380066,
-0.7925739884376526,
0.2858138382434845,
0.03988834097981453,
0.1312173306941986,
-0.09947484731674194,
0.34979793429374695,
-0.03599586337804794,
0.3645763397216797,
-0.38859546184539795,
0.20291811227798462,
0.1090417355298996,
-0.00645142188295722,
0.2249632179737091,
0.6125257611274719,
-0.33056387305259705,
0.4401422142982483,
-0.4178715944290161,
-0.44051676988601685,
-0.17230328917503357,
0.1607867032289505,
0.578453004360199,
-0.026067733764648438,
0.6314343214035034,
-0.36693036556243896,
0.33746862411499023,
-0.007559079676866531,
0.10334985703229904,
0.3374898433685303,
0.18688851594924927,
0.28357452154159546,
-0.024471184238791466,
0.2458420991897583,
-0.46543389558792114,
0.07099322229623795,
0.08364025503396988,
-0.4234069585800171,
-0.09795111417770386,
0.07582812011241913,
0.1084945797920227,
0.11796052753925323,
0.24038229882717133,
0.1960526555776596,
0.07928472757339478,
0.21793855726718903,
0.08751524984836578,
0.27405744791030884,
0.20186761021614075,
0.28538402915000916,
-0.14558032155036926,
0.5573784112930298,
0.521085262298584,
-0.20259630680084229,
-0.06994473189115524,
0.261978417634964,
-0.27699756622314453,
0.07872018218040466,
-0.7112928628921509,
0.34879645705223083,
-0.12766152620315552,
-0.27428895235061646,
0.09741567075252533,
-0.2008724808692932,
0.08002406358718872,
0.2328585684299469,
-0.24010220170021057,
0.07826125621795654,
-0.013738526031374931,
0.28057125210762024,
0.1267668902873993,
0.22788874804973602,
-0.4263867139816284,
0.21875602006912231,
0.07166814804077148,
-0.10482656210660934,
0.3624733090400696,
-0.2496640980243683,
0.08984217792749405,
0.2969886064529419,
-0.12691882252693176,
-0.30063527822494507,
-0.5705481767654419,
0.17548644542694092,
-0.3583085834980011,
0.24516378343105316,
-0.05601474642753601,
0.2500118613243103,
-0.02004363387823105,
-0.01721690595149994
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S=C(NC1=C(C(Cc2c1cccc2)(C)C)C(OCC)=O)NC(=O)c1ccccc1
Answer:
|
(A)
| 163
|
butkiewicz
|
S=C(NC1=C(C(Cc2c1cccc2)(C)C)C(OCC)=O)NC(=O)c1ccccc1
|
[
0.10652528703212738,
-0.3432636260986328,
-0.22939762473106384,
0.25811779499053955,
0.10993495583534241,
-0.003268495202064514,
-0.14548544585704803,
-0.027227962389588356,
0.023016899824142456,
0.1805255264043808,
0.002319399267435074,
-0.13892802596092224,
-0.27783602476119995,
0.1249643862247467,
0.15139222145080566,
0.4090738594532013,
-0.16408903896808624,
0.09958615899085999,
0.06749194860458374,
-0.2226915955543518,
0.22600650787353516,
0.05665504187345505,
-0.122639961540699,
0.15151509642601013,
-0.2030404508113861,
-0.33961057662963867,
0.09215021133422852,
-0.12859050929546356,
0.11951348930597305,
-0.14664079248905182,
-0.13866865634918213,
0.059544287621974945,
-0.03948965668678284,
-0.20276999473571777,
0.10381387174129486,
-0.09286624193191528,
0.07551576942205429,
0.155670166015625,
-0.09905043244361877,
0.1219756007194519,
-0.2359757423400879,
-0.0754559263586998,
-0.14167216420173645,
0.3309398293495178,
0.17825038731098175,
-0.2455953061580658,
-0.10130771994590759,
-0.02089226245880127,
-0.09835926443338394,
-0.10232691466808319,
0.13983984291553497,
0.08025620877742767,
0.2050776481628418,
0.027920203283429146,
-0.07148545235395432,
-0.01717456430196762,
-0.27259403467178345,
0.3729800879955292,
-0.09212328493595123,
0.10296694934368134,
0.0849040150642395,
-0.0860065370798111,
0.23467567563056946,
-0.2567541301250458,
0.23718568682670593,
-0.07942806929349899,
0.1974562704563141,
0.10072313249111176,
0.0028005316853523254,
-0.07811588048934937,
-0.1023593544960022,
0.19558121263980865,
-0.33536094427108765,
0.2364816814661026,
-0.0314955934882164,
-0.25934165716171265,
-0.07926015555858612,
-0.21109776198863983,
0.20494385063648224,
0.07976016402244568,
0.09901554137468338,
-0.04529683291912079,
-0.11205022037029266,
0.1920238733291626,
0.24719347059726715,
0.20965227484703064,
0.12606452405452728,
-0.11606419831514359,
-0.017912089824676514,
0.13120876252651215,
0.14095336198806763,
-0.4130479693412781,
0.024496154859662056,
-0.20868907868862152,
-0.3487180173397064,
0.07660248875617981,
-0.6076924800872803,
0.24266675114631653,
-0.07566419988870621,
-0.0744025856256485,
0.29511699080467224,
-0.3112737834453583,
-0.15188175439834595,
-0.16347725689411163,
-0.3652504086494446,
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-0.020213384181261063,
0.29470503330230713,
0.2791183888912201,
0.14248494803905487,
-0.19056540727615356,
-0.1944003850221634,
0.021622594445943832,
-0.21863439679145813,
0.08205325901508331,
-0.0881996750831604,
-0.024394413456320763,
0.20266637206077576,
-0.08663821965456009,
-0.046123772859573364,
-0.013310754671692848,
-0.11185666918754578,
0.38141438364982605,
-0.08745254576206207,
-0.49181199073791504,
0.3227660357952118,
0.29805347323417664,
-0.13175031542778015
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=c1n(CC(=O)NCCC(=O)NCc2ccc(cc2)C)ccc2c1cccc2
Answer:
|
(A)
| 158
|
butkiewicz
|
O=c1n(CC(=O)NCCC(=O)NCc2ccc(cc2)C)ccc2c1cccc2
|
[
0.4955400228500366,
-0.26269951462745667,
0.09278447180986404,
0.19522885978221893,
0.1919872909784317,
-0.025227859616279602,
-0.1658822000026703,
-0.20655718445777893,
-0.29969456791877747,
0.2261401116847992,
0.19725531339645386,
0.23278330266475677,
-0.18969453871250153,
-0.056999385356903076,
0.07029271870851517,
0.5520989894866943,
0.19106556475162506,
-0.10508662462234497,
-0.061257049441337585,
-0.22198764979839325,
0.031773410737514496,
0.4338993728160858,
0.17121857404708862,
-0.023464443162083626,
-0.12006602436304092,
-0.3441008925437927,
0.09753267467021942,
-0.12816232442855835,
0.2906019687652588,
0.005654163658618927,
-0.22430887818336487,
0.3186326324939728,
-0.1811295449733734,
-0.15142150223255157,
0.0787157416343689,
-0.08550111949443817,
0.12034287303686142,
0.21260613203048706,
0.30797940492630005,
-0.11897999048233032,
-0.5324546694755554,
-0.029243076220154762,
0.1858922243118286,
0.43701326847076416,
0.2463904321193695,
-0.31188860535621643,
-0.08396762609481812,
-0.11729680746793747,
-0.10973711311817169,
-0.2726956009864807,
0.25139153003692627,
0.31358662247657776,
0.0708882138133049,
0.2745482623577118,
-0.06775727868080139,
0.37879446148872375,
-0.6112828850746155,
0.48115283250808716,
-0.22341984510421753,
0.07906857877969742,
-0.019053414463996887,
-0.2864794433116913,
0.42149192094802856,
0.01046628225594759,
0.12898916006088257,
0.007461056113243103,
0.21982863545417786,
0.28065675497055054,
0.2694006860256195,
0.0878608375787735,
-0.05589378997683525,
0.15329541265964508,
-0.8079476356506348,
0.2062525898218155,
-0.020573269575834274,
-0.11825357377529144,
-0.08309604972600937,
0.24651196599006653,
-0.07242043316364288,
0.21258793771266937,
-0.05083230137825012,
0.09762353450059891,
-0.04194642975926399,
0.6379095315933228,
0.10209731757640839,
0.37823835015296936,
-0.008827701210975647,
0.18253354728221893,
0.12952542304992676,
-0.04735945165157318,
0.19842113554477692,
-0.6610755920410156,
-0.01923515275120735,
-0.03625220060348511,
-0.022290825843811035,
-0.0044763460755348206,
-0.4366820454597473,
0.49213165044784546,
0.18186870217323303,
-0.2323123812675476,
0.5642739534378052,
0.0680081844329834,
-0.18123337626457214,
-0.029905691742897034,
-0.1304595023393631,
0.05411825701594353,
-0.32983189821243286,
0.2302706241607666,
0.35854822397232056,
0.016772150993347168,
-0.19739003479480743,
-0.002072647213935852,
-0.1573902666568756,
-0.021349940448999405,
0.03485570102930069,
-0.2989365756511688,
0.12176645547151566,
0.3971802294254303,
-0.042499031871557236,
0.20707927644252777,
0.08879618346691132,
-0.2076481580734253,
0.2799553871154785,
0.3061366081237793,
-0.2968366742134094,
0.19273272156715393,
-0.1312098205089569,
-0.2902437448501587
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Brc1c(cc(OCC(=O)NCCN2CCOCC2)cc1C)C
Answer:
|
(A)
| 150
|
butkiewicz
|
Brc1c(cc(OCC(=O)NCCN2CCOCC2)cc1C)C
|
[
0.10613320767879486,
-0.17694535851478577,
-0.11803851276636124,
-0.04522022604942322,
0.08360189199447632,
-0.07472391426563263,
-0.03779006749391556,
-0.1810656636953354,
0.02300351858139038,
0.19664643704891205,
0.22460445761680603,
0.08351455628871918,
-0.06880766898393631,
0.21223385632038116,
0.1637980192899704,
-0.08788280189037323,
-0.28576359152793884,
0.22780919075012207,
0.19153724610805511,
-0.054001033306121826,
-0.06988469511270523,
0.16989590227603912,
-0.16356028616428375,
-0.28615036606788635,
-0.14736434817314148,
-0.3016987442970276,
0.18031300604343414,
0.18593503534793854,
-0.009703438729047775,
-0.10807663947343826,
-0.0401320718228817,
0.27434250712394714,
-0.23664626479148865,
-0.0879049003124237,
-0.2337149679660797,
-0.061518628150224686,
0.14705000817775726,
0.10262300819158554,
0.17219099402427673,
-0.3024345636367798,
-0.4133191406726837,
0.19811782240867615,
0.14806166291236877,
0.2638084888458252,
0.06364495307207108,
-0.3010365962982178,
-0.09869823604822159,
-0.20116442441940308,
-0.15429691970348358,
0.22114039957523346,
0.2864310145378113,
0.4074253439903259,
0.09923665225505829,
0.15402361750602722,
0.3453068435192108,
0.14158616960048676,
-0.232514888048172,
-0.026191161945462227,
0.04254608601331711,
-0.050084438174963,
-0.0708310678601265,
-0.13231851160526276,
0.05904221534729004,
-0.15151652693748474,
0.26892948150634766,
0.05620087683200836,
0.039227500557899475,
-0.0183294415473938,
0.39845210313796997,
0.08147063851356506,
-0.35626220703125,
-0.13223786652088165,
-0.4768233895301819,
0.2930288016796112,
0.2603209912776947,
-0.28066545724868774,
-0.11816640198230743,
-0.05159531533718109,
0.038869671523571014,
0.13958406448364258,
0.26434051990509033,
-0.07820786535739899,
-0.33177000284194946,
0.3880713880062103,
-0.08646242320537567,
0.3274099826812744,
0.10232550650835037,
0.11807979643344879,
-0.0017594173550605774,
-0.07301821559667587,
-0.153783917427063,
-0.44545599818229675,
-0.016106173396110535,
0.16566187143325806,
-0.5031452178955078,
-0.3847041130065918,
-0.2563071846961975,
0.3882974088191986,
-0.2038542926311493,
0.11461792886257172,
0.048103708773851395,
-0.014138408936560154,
-0.17161914706230164,
0.040908027440309525,
-0.24809318780899048,
-0.07440578192472458,
-0.4236515462398529,
0.09055500477552414,
0.07605825364589691,
0.14943431317806244,
-0.026567697525024414,
0.1609540581703186,
-0.131068155169487,
0.13581722974777222,
-0.1564606875181198,
-0.08103474974632263,
-0.07087482511997223,
0.11104322969913483,
0.10755117237567902,
-0.18377673625946045,
-0.014653792604804039,
-0.005425900220870972,
0.18427133560180664,
-0.06407508999109268,
0.10433000326156616,
-0.3238690495491028,
-0.17973217368125916,
-0.012379767373204231
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: FC(F)(F)C1(C2=C(N(C1=O)c1ccccc1)CC(CC2=O)(C)C)c1c([nH]n(c1=O)c1ccccc1)C
Answer:
|
(A)
| 184
|
butkiewicz
|
FC(F)(F)C1(C2=C(N(C1=O)c1ccccc1)CC(CC2=O)(C)C)c1c([nH]n(c1=O)c1ccccc1)C
|
[
0.440690815448761,
-0.17655065655708313,
-0.28405842185020447,
0.3424622416496277,
0.0002994462847709656,
-0.13013973832130432,
0.039759065955877304,
0.12228266149759293,
-0.12029735743999481,
0.36215293407440186,
0.30829012393951416,
-0.04627383127808571,
0.03125229477882385,
-0.2262602299451828,
-0.15935073792934418,
-0.3175808787345886,
0.07168436050415039,
0.23848304152488708,
0.1179795116186142,
-0.07409439235925674,
0.09481269866228104,
-0.038462452590465546,
0.07029364258050919,
-0.09838435053825378,
0.31186485290527344,
-0.37517252564430237,
-0.09856802225112915,
0.07912936806678772,
0.08101215213537216,
-0.05791653320193291,
-0.21159538626670837,
0.25763198733329773,
-0.11162446439266205,
-0.20856431126594543,
-0.03667398542165756,
0.08630456030368805,
0.2626926004886627,
0.27935299277305603,
0.01982690393924713,
0.07257601618766785,
-0.38754159212112427,
-0.3277600407600403,
-0.038581375032663345,
-0.022405952215194702,
-0.015297812409698963,
-0.012103710323572159,
0.12234000861644745,
0.02607288584113121,
-0.03804145008325577,
0.006207495927810669,
-0.1274944692850113,
0.09257766604423523,
-0.14920063316822052,
-0.19853058457374573,
-0.20328211784362793,
-0.025723159313201904,
0.03845955431461334,
0.23493166267871857,
-0.4253510534763336,
0.18856623768806458,
0.09262877702713013,
-0.38303637504577637,
0.4167630076408386,
-0.2711324691772461,
0.3347824215888977,
-0.04613275080919266,
-0.02720583602786064,
0.20160497725009918,
0.18207642436027527,
-0.09577049314975739,
0.1997523456811905,
0.02304360829293728,
-0.32889094948768616,
0.06007183715701103,
-0.06333041191101074,
-0.2051234394311905,
0.038567882031202316,
0.2335437834262848,
-0.18301451206207275,
0.05332916975021362,
0.4427676796913147,
0.31029024720191956,
-0.1790124922990799,
0.05572215095162392,
0.1012493222951889,
0.034877631813287735,
0.20897570252418518,
0.10743888467550278,
-0.12877832353115082,
0.10057321190834045,
-0.09655962884426117,
-0.3978750705718994,
0.11977776139974594,
0.04839862883090973,
-0.22850733995437622,
-0.053232382982969284,
-0.5541063547134399,
0.08117752522230148,
-0.4206613004207611,
-0.1205303966999054,
0.6030250787734985,
-0.31917575001716614,
-0.0807388499379158,
0.11258168518543243,
0.31165623664855957,
0.24487005174160004,
0.11985843628644943,
0.18951444327831268,
0.48446911573410034,
0.15179702639579773,
-0.37248122692108154,
0.13909372687339783,
-0.41080617904663086,
0.020519103854894638,
0.032315708696842194,
-0.1358632743358612,
0.00231733825057745,
0.13952408730983734,
-0.13789065182209015,
0.19294674694538116,
0.16404135525226593,
-0.024906814098358154,
0.1878817230463028,
-0.09634365141391754,
-0.2998802065849304,
0.16793206334114075,
0.05859233811497688,
-0.6078687310218811
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=c1n(n(c(c1Nc1ncnc2n(ncc12)c1ccccc1)C)C)c1ccccc1
Answer:
|
(A)
| 163
|
butkiewicz
|
O=c1n(n(c(c1Nc1ncnc2n(ncc12)c1ccccc1)C)C)c1ccccc1
|
[
0.2373380959033966,
-0.14369423687458038,
-0.16035547852516174,
0.022574298083782196,
-0.15258437395095825,
-0.08888210356235504,
0.007428690791130066,
-0.08983813226222992,
-0.03614257276058197,
0.47722795605659485,
0.41048765182495117,
0.32091081142425537,
-0.12502337992191315,
-0.09305641800165176,
0.3542539179325104,
-0.0581619068980217,
0.016266528517007828,
0.026049483567476273,
0.19705672562122345,
0.044421762228012085,
-0.026450183242559433,
0.14404866099357605,
0.16133396327495575,
-0.08441479504108429,
-0.07485305517911911,
-0.4233506917953491,
0.059322651475667953,
0.25899505615234375,
-0.23356661200523376,
-0.24356895685195923,
-0.01027967780828476,
-0.0737762376666069,
-0.2876494824886322,
-0.1628420352935791,
0.08629907667636871,
-0.0927601307630539,
-0.09258022904396057,
-0.030407097190618515,
-0.24127188324928284,
-0.004017772153019905,
-0.4702566862106323,
-0.2764284014701843,
-0.24658623337745667,
0.09924925863742828,
-0.10336410254240036,
0.36092665791511536,
0.11901293694972992,
0.21617504954338074,
0.138087660074234,
-0.1342763453722,
-0.1237439513206482,
0.1013709157705307,
0.16086921095848083,
0.013503230176866055,
-0.055104345083236694,
0.22624605894088745,
-0.392317533493042,
-0.2937656342983246,
-0.5054078102111816,
-0.021921150386333466,
0.09418509900569916,
0.014278855174779892,
0.5380753874778748,
-0.27854540944099426,
0.32973021268844604,
-0.0829634964466095,
-0.003383021801710129,
0.3802652060985565,
0.009378144517540932,
0.005827285349369049,
-0.2253759652376175,
-0.08191321790218353,
-0.7479158043861389,
0.1740420162677765,
0.18256428837776184,
-0.25605443120002747,
0.10393771529197693,
0.14030224084854126,
0.20258335769176483,
0.08617322146892548,
0.16900596022605896,
0.19222642481327057,
-0.15176063776016235,
0.12909801304340363,
0.29046836495399475,
0.17037145793437958,
0.29890215396881104,
0.24747493863105774,
-0.4263427257537842,
0.09296865016222,
0.06711263954639435,
-0.22028455138206482,
-0.08090046048164368,
0.10816141217947006,
-0.2868029475212097,
-0.1243310272693634,
-0.7555705308914185,
-0.07058753073215485,
-0.30292826890945435,
-0.13519050180912018,
0.4860568940639496,
0.002896225079894066,
-0.1834285855293274,
0.3841477632522583,
0.09735892713069916,
-0.015877198427915573,
-0.005728844553232193,
0.22636213898658752,
0.3104778826236725,
0.24425172805786133,
-0.2497805655002594,
-0.0386224091053009,
0.023498501628637314,
-0.12373439967632294,
0.0674334391951561,
-0.3703792095184326,
0.07908371090888977,
0.02196419984102249,
0.005188498646020889,
0.05131851136684418,
-0.2795673906803131,
-0.40275129675865173,
-0.2684169113636017,
-0.04993782192468643,
-0.281105637550354,
0.13174349069595337,
0.12557098269462585,
-0.07231297343969345
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C1C(C2C=3C(n4n(C(C13)C)c(=O)n(c4=O)c1ccccc1)CC(CC2C(OC)=O)C(OC)=O)(CC)CC
Answer:
|
(A)
| 187
|
butkiewicz
|
O=C1C(C2C=3C(n4n(C(C13)C)c(=O)n(c4=O)c1ccccc1)CC(CC2C(OC)=O)C(OC)=O)(CC)CC
|
[
0.4002463221549988,
-0.08918619155883789,
-0.1867661476135254,
0.11204995214939117,
-0.12335684895515442,
-0.3582448363304138,
0.11837034672498703,
0.15431757271289825,
-0.10334773361682892,
0.08370527625083923,
0.16426697373390198,
-0.13956589996814728,
0.2054271101951599,
0.009819045662879944,
-0.04835688695311546,
-0.06672793626785278,
0.18048709630966187,
0.08293697983026505,
0.13676103949546814,
-0.19664768874645233,
0.025676697492599487,
-0.06494446098804474,
-0.028968406841158867,
-0.17114466428756714,
-0.04732368141412735,
-0.21654382348060608,
-0.05478697270154953,
-0.04218583181500435,
-0.32140594720840454,
-0.1778242588043213,
-0.21707147359848022,
0.11999494582414627,
-0.12243834137916565,
-0.24921905994415283,
-0.037255749106407166,
0.23217840492725372,
0.37456014752388,
0.11880935728549957,
-0.12248985469341278,
0.19340725243091583,
-0.29739558696746826,
-0.10405812412500381,
0.192646324634552,
-0.0011286139488220215,
0.06443936377763748,
0.04092686250805855,
0.11055880784988403,
0.16258683800697327,
-0.17184823751449585,
0.05473017692565918,
0.08485887199640274,
0.1256587952375412,
-0.09964005649089813,
-0.15739187598228455,
0.0011498183012008667,
0.1353682428598404,
0.003063485026359558,
0.1083894744515419,
-0.167413592338562,
-0.005373852327466011,
0.1595686376094818,
-0.2704327702522278,
0.3608044981956482,
0.04141944646835327,
0.09662593901157379,
0.07580912113189697,
0.04542461782693863,
0.08291970193386078,
-0.07122664153575897,
-0.11716873943805695,
0.19370166957378387,
0.14471568167209625,
-0.5808327794075012,
-0.26874953508377075,
-0.02265089750289917,
0.08330708742141724,
0.09163868427276611,
-0.04344262182712555,
-0.19095440208911896,
0.031194504350423813,
-0.08262887597084045,
-0.11020439863204956,
0.0670839250087738,
0.2561300992965698,
0.03319704532623291,
0.15511295199394226,
0.10777423530817032,
0.07528030872344971,
-0.09313169121742249,
0.03283350169658661,
0.032355085015296936,
-0.4048219323158264,
0.09908773005008698,
0.07669425755739212,
-0.27954205870628357,
0.09596703946590424,
-0.20688652992248535,
-0.03777720034122467,
-0.35785749554634094,
0.3882925510406494,
0.524024486541748,
-0.40654706954956055,
-0.02049143984913826,
0.05452417954802513,
-0.2391209900379181,
-0.05125875771045685,
-0.22462129592895508,
0.07127071917057037,
0.24499744176864624,
0.2988811135292053,
-0.3458339273929596,
0.10383279621601105,
-0.1660432517528534,
-0.13704876601696014,
0.12216667830944061,
0.031272534281015396,
-0.1269584745168686,
0.019510410726070404,
-0.36525335907936096,
0.06509752571582794,
0.11040633171796799,
-0.14128059148788452,
0.4263003170490265,
-0.2719791531562805,
0.015454515814781189,
0.10892898589372635,
0.15421204268932343,
-0.1638612002134323
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCCC2)cc1
Answer:
|
(A)
| 155
|
butkiewicz
|
S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCCC2)cc1
|
[
0.2501228451728821,
-0.04312887787818909,
-0.11957206577062607,
-0.09546300768852234,
0.2361878603696823,
-0.2048974633216858,
-0.15642346441745758,
-0.42480596899986267,
-0.06255366653203964,
0.5268537998199463,
0.15343037247657776,
0.038289498537778854,
0.23845523595809937,
-0.034446071833372116,
0.17223019897937775,
-0.13129176199436188,
0.020068280398845673,
0.010317239910364151,
-0.10495415329933167,
-0.20277400314807892,
0.07649555057287216,
0.3617739975452423,
-0.06942547112703323,
0.038567498326301575,
0.023607108741998672,
-0.5649917125701904,
0.08239857852458954,
0.08889348059892654,
-0.04912148416042328,
0.03502463549375534,
0.05060694366693497,
0.22170773148536682,
-0.03411544859409332,
-0.023404613137245178,
-0.009832397103309631,
-0.15081217885017395,
0.13868418335914612,
-0.07777644693851471,
0.25728049874305725,
-0.055599555373191833,
-0.1360895037651062,
0.019017837941646576,
-0.028387494385242462,
0.5834055542945862,
0.07376481592655182,
-0.113917276263237,
-0.1475992202758789,
0.06217876449227333,
-0.6041154861450195,
-0.2728346586227417,
0.1582738161087036,
0.19301040470600128,
0.3377431631088257,
-0.16501906514167786,
-0.21734441816806793,
0.523106575012207,
-0.20868666470050812,
0.12116139382123947,
0.26996949315071106,
0.07631207257509232,
-0.050413839519023895,
-0.20390577614307404,
0.44508683681488037,
0.08911583572626114,
0.02586205303668976,
0.07765315473079681,
0.47907209396362305,
0.07917525619268417,
0.3386850655078888,
-0.07023946940898895,
-0.20507679879665375,
-0.02711121365427971,
-0.7058305740356445,
0.055925752967596054,
0.2942223846912384,
-0.060013771057128906,
-0.24884912371635437,
0.10955719649791718,
-0.007846331223845482,
0.22410224378108978,
0.24619174003601074,
0.01239803433418274,
-0.32192733883857727,
0.4148614704608917,
0.040311288088560104,
0.3673517405986786,
-0.0064515843987464905,
0.06918571889400482,
0.05286285653710365,
0.14881378412246704,
-0.16668890416622162,
-0.3933238983154297,
-0.18063519895076752,
0.06926678121089935,
-0.577860951423645,
-0.22359347343444824,
-0.2806246876716614,
0.4601844251155853,
0.07640539854764938,
0.03337465599179268,
0.17605102062225342,
0.04063044488430023,
0.03348030149936676,
0.11369737982749939,
-0.47021883726119995,
-0.09386275708675385,
-0.05057336762547493,
-0.0784834623336792,
0.06759488582611084,
0.2818899154663086,
-0.2859761118888855,
0.12535779178142548,
-0.19124536216259003,
-0.44516485929489136,
-0.0190228670835495,
-0.04849759489297867,
-0.1406385600566864,
0.04766639322042465,
0.03795556724071503,
-0.09422285109758377,
0.41171732544898987,
0.0148392915725708,
0.2625007629394531,
-0.0031063873320817947,
-0.08763255178928375,
-0.03233671188354492,
0.10947563499212265,
-0.12391093373298645
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: FC(F)(F)C1(O)N(N=C(C1)C)C(=O)c1oc(Cn2nc(cc2C)C)cc1
Answer:
|
(A)
| 169
|
butkiewicz
|
FC(F)(F)C1(O)N(N=C(C1)C)C(=O)c1oc(Cn2nc(cc2C)C)cc1
|
[
0.2373393476009369,
0.22460368275642395,
0.0056085363030433655,
0.12085509300231934,
0.07774880528450012,
-0.29746946692466736,
0.08930529654026031,
-0.07486622780561447,
-0.5632051825523376,
0.45285356044769287,
0.17488956451416016,
0.20112623274326324,
-0.005121245980262756,
-0.31966274976730347,
0.046754032373428345,
-0.06705523282289505,
-0.2100675404071808,
0.26836642622947693,
-0.17617295682430267,
-0.017446786165237427,
-0.07668645679950714,
-0.09641902893781662,
-0.08366883546113968,
0.10511236637830734,
0.37811216711997986,
-0.6111683249473572,
-0.039177656173706055,
-0.01608538255095482,
-0.2443600594997406,
-0.1018681600689888,
-0.07899434864521027,
-0.06466024369001389,
-0.2029082030057907,
0.05003347620368004,
-0.3100951910018921,
-0.013340964913368225,
0.11427775770425797,
0.2529715895652771,
0.41718608140945435,
-0.5804198980331421,
-0.24115844070911407,
0.009685225784778595,
0.04393045976758003,
-0.004025816917419434,
0.029442567378282547,
-0.13963794708251953,
-0.10921966284513474,
-0.06415985524654388,
-0.40028059482574463,
0.13280703127384186,
-0.26859039068222046,
0.06068331375718117,
-0.132838174700737,
0.2868034243583679,
-0.08651097118854523,
0.33999571204185486,
0.03713567554950714,
0.23422710597515106,
0.09781598299741745,
-0.11748552322387695,
0.026230938732624054,
-0.08027441799640656,
0.30510133504867554,
-0.0693228542804718,
0.09944090247154236,
0.030018091201782227,
0.1146836057305336,
0.33166855573654175,
0.20592691004276276,
0.47283437848091125,
0.01172669604420662,
-0.09376409649848938,
-1.0824302434921265,
0.35423383116722107,
-0.16029319167137146,
-0.27986419200897217,
0.07474075257778168,
0.3314190208911896,
-0.041961219161748886,
0.14433011412620544,
0.2104542851448059,
0.41312575340270996,
0.12732988595962524,
0.26295942068099976,
-0.05891236662864685,
0.2848677635192871,
0.059336405247449875,
0.495775043964386,
0.06363658607006073,
-0.021704230457544327,
-0.1685437113046646,
-0.2598356604576111,
0.2197422981262207,
0.06625761091709137,
-0.3525080978870392,
-0.229688823223114,
-0.42605388164520264,
0.08769676834344864,
-0.3183281719684601,
-0.22584539651870728,
0.4146971106529236,
-0.13859838247299194,
-0.023507751524448395,
0.07015679776668549,
0.22967608273029327,
0.4206854999065399,
-0.44568324089050293,
0.044677168130874634,
0.2858775854110718,
0.028469756245613098,
-0.28324341773986816,
0.1842898577451706,
0.0663427859544754,
-0.1527431309223175,
-0.15806987881660461,
-0.35192349553108215,
0.04040990024805069,
0.17706799507141113,
-0.2771587073802948,
-0.022703364491462708,
-0.10205117613077164,
0.022623911499977112,
-0.0010105445981025696,
-0.180364727973938,
-0.08623096346855164,
0.00371764600276947,
-0.06116894632577896,
-0.41060948371887207
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Clc1ccc(COc2c(C(OCC(=O)NC3CC3)=O)cccc2)cc1
Answer:
|
(A)
| 155
|
butkiewicz
|
Clc1ccc(COc2c(C(OCC(=O)NC3CC3)=O)cccc2)cc1
|
[
0.38309764862060547,
-0.09479572623968124,
-0.5198066234588623,
0.14306394755840302,
-0.08926720917224884,
0.20522624254226685,
0.12329152971506119,
0.12291858345270157,
-0.32872265577316284,
0.12209554016590118,
-0.10909625887870789,
-0.21007855236530304,
0.14153411984443665,
-0.08818609267473221,
0.41829007863998413,
0.16046595573425293,
-0.3226112723350525,
-0.05158883333206177,
0.28700557351112366,
-0.30938512086868286,
-0.1634618043899536,
0.10031340271234512,
0.005719454493373632,
-0.18013465404510498,
0.10936693102121353,
-0.528856635093689,
-0.003595994785428047,
0.07485072314739227,
0.17375674843788147,
-0.04006823152303696,
0.04726748168468475,
0.16373765468597412,
-0.20971766114234924,
-0.00020001083612442017,
-0.17896270751953125,
-0.28202199935913086,
0.24647043645381927,
0.3473680317401886,
0.14256152510643005,
0.03045395016670227,
-0.4252442717552185,
0.2506279945373535,
-0.14556367695331573,
0.3375920057296753,
0.274904727935791,
-0.19530397653579712,
-0.5071187019348145,
0.09862670302391052,
-0.028870243579149246,
-0.13135398924350739,
0.0006548091769218445,
0.03744414821267128,
0.4919058084487915,
0.10822930186986923,
0.06650468707084656,
-0.07961980998516083,
-0.22410732507705688,
0.40373191237449646,
-0.12000022828578949,
0.23477737605571747,
0.04780975356698036,
-0.1665915995836258,
-0.14053767919540405,
0.0987812727689743,
0.06483085453510284,
0.2269052118062973,
0.15518677234649658,
-0.23265434801578522,
0.11061409115791321,
-0.06079365313053131,
-0.2390514314174652,
0.16907070577144623,
-0.7713781595230103,
0.33068498969078064,
-0.18755680322647095,
-0.3197391629219055,
-0.5721836686134338,
0.21564409136772156,
-0.1956213116645813,
-0.16143029928207397,
0.11268112063407898,
0.21875853836536407,
-0.2916782796382904,
0.06888620555400848,
0.10028466582298279,
0.03518480435013771,
0.34976768493652344,
0.12210167944431305,
0.09559111297130585,
-0.09825830161571503,
-0.30390825867652893,
-0.16374215483665466,
-0.17358450591564178,
-0.059620246291160583,
-0.42302682995796204,
-0.22269055247306824,
-0.2183261215686798,
0.11359250545501709,
-0.0268939808011055,
0.28329282999038696,
0.3720869719982147,
-0.09748753160238266,
-0.0066376253962516785,
-0.05282464623451233,
-0.3907625079154968,
-0.1019538938999176,
-0.06677272170782089,
0.280067503452301,
-0.2950645685195923,
-0.01477561891078949,
-0.26458707451820374,
-0.3154006004333496,
0.03727057948708534,
-0.20885638892650604,
0.21254080533981323,
-0.27404749393463135,
0.03679495304822922,
0.339547723531723,
-0.08462570607662201,
-0.20024128258228302,
-0.0754755511879921,
-0.05147135257720947,
-0.10370329767465591,
-0.02714509144425392,
0.05856306850910187,
0.20684024691581726,
0.4028030037879944,
0.10606414824724197
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c(c(c(c1NC(=O)/C=C\c1cc2OCOc2cc1)C(OCC)=O)C)C
Answer:
|
(A)
| 164
|
butkiewicz
|
s1c(c(c(c1NC(=O)/C=C\c1cc2OCOc2cc1)C(OCC)=O)C)C
|
[
0.2527759373188019,
0.02107091248035431,
-0.09891779720783234,
-0.027375757694244385,
0.3715495467185974,
-0.004969894886016846,
-0.136631041765213,
-0.21157366037368774,
-0.21057842671871185,
0.10681647062301636,
-0.18792526423931122,
0.10011881589889526,
0.07485178112983704,
0.042154230177402496,
0.0664929524064064,
0.2270604819059372,
-0.07353368401527405,
0.1096811443567276,
0.035066306591033936,
-0.31915342807769775,
0.21733760833740234,
-0.15163487195968628,
-0.03722692281007767,
0.07201863825321198,
0.3013002872467041,
-0.8873106241226196,
0.048356037586927414,
-0.1465853452682495,
-0.15151096880435944,
0.003514111042022705,
0.23551419377326965,
-0.19430586695671082,
-0.07727662473917007,
-0.37940284609794617,
0.026163753122091293,
-0.1631505936384201,
0.017101943492889404,
0.2723754048347473,
-0.1306012123823166,
0.09374015033245087,
-0.1816369593143463,
-0.06614180654287338,
0.03453487530350685,
0.394085168838501,
0.3264434039592743,
-0.24778488278388977,
-0.0824902355670929,
-0.11747545748949051,
-0.5189976096153259,
-0.12834270298480988,
0.3798712193965912,
0.16143837571144104,
0.2995010018348694,
0.2709382474422455,
0.028920676559209824,
0.09261636435985565,
-0.12898999452590942,
0.3462848961353302,
0.18977779150009155,
-0.13019677996635437,
0.19519159197807312,
-0.3171197772026062,
0.3056178689002991,
-0.17065942287445068,
0.2245509922504425,
0.29603201150894165,
0.07348302751779556,
0.16295990347862244,
0.07015407830476761,
0.10979707539081573,
0.1812216341495514,
0.25146883726119995,
-0.11845214664936066,
0.247853621840477,
0.08922528475522995,
-0.5578644275665283,
-0.24092619121074677,
-0.0026296377182006836,
0.23037931323051453,
0.09006264060735703,
0.2976405620574951,
0.29435163736343384,
-0.31944790482521057,
0.40036341547966003,
0.054333172738552094,
0.1590806245803833,
-0.06535916775465012,
-0.14156289398670197,
-0.19787853956222534,
0.05022479593753815,
0.15776248276233673,
-0.360943078994751,
0.23716190457344055,
-0.05413004755973816,
-0.2103784680366516,
-0.14390972256660461,
-0.5841497182846069,
0.3321974575519562,
-0.10391973704099655,
-0.12395600974559784,
0.5413855314254761,
-0.3307107388973236,
-0.15813785791397095,
0.04696666821837425,
-0.4592076539993286,
-0.058360759168863297,
-0.24313834309577942,
0.2287989854812622,
0.30793678760528564,
0.07124040275812149,
0.026418127119541168,
-0.18378926813602448,
0.012667093425989151,
-0.16131925582885742,
0.20932206511497498,
-0.2861210107803345,
-0.04750901460647583,
0.09449439495801926,
-0.24325114488601685,
-0.4073159694671631,
-0.14796693623065948,
-0.24288886785507202,
0.24228768050670624,
-0.07282586395740509,
0.08955908566713333,
0.3670034110546112,
0.17050740122795105,
-0.08153367042541504
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(N1CCN(CC1)c1c(c(ccc1)C)C)Cn1nc(c2c(c1=O)cccc2)Cc1ccncc1
Answer:
|
(A)
| 172
|
butkiewicz
|
O=C(N1CCN(CC1)c1c(c(ccc1)C)C)Cn1nc(c2c(c1=O)cccc2)Cc1ccncc1
|
[
0.4599381387233734,
-0.1176380068063736,
0.18074354529380798,
-0.03994166851043701,
-0.08394959568977356,
-0.2002439796924591,
-0.03502172976732254,
0.0755663588643074,
-0.1792287975549698,
0.1777782440185547,
0.26101601123809814,
0.3668351471424103,
0.14071720838546753,
-0.11889657378196716,
0.3386002779006958,
0.005477717146277428,
0.010401122272014618,
0.1949712038040161,
-0.14031259715557098,
0.009090021252632141,
0.003427889198064804,
0.1925426572561264,
-0.021003615111112595,
-0.008821767754852772,
-0.049932412803173065,
-0.47919899225234985,
0.13412006199359894,
0.08460137993097305,
0.02462077885866165,
0.07018303126096725,
-0.11315082013607025,
0.24605831503868103,
-0.0817190408706665,
-0.24173924326896667,
0.02803124487400055,
-0.12189178168773651,
-0.04460686445236206,
0.0745624303817749,
0.17204070091247559,
-0.11095018684864044,
-0.8692106604576111,
0.05304122716188431,
0.04986253008246422,
0.2919747829437256,
0.17250730097293854,
0.165996715426445,
0.11574849486351013,
0.2012963593006134,
0.012335475534200668,
-0.19146446883678436,
0.19932077825069427,
0.228676438331604,
-0.024662449955940247,
0.066465362906456,
-0.12110315263271332,
0.32857227325439453,
-0.29877036809921265,
-0.09736485779285431,
-0.23032373189926147,
-0.16466011106967926,
0.22305601835250854,
-0.2852995991706848,
-0.01427130401134491,
-0.10203998535871506,
0.39492887258529663,
0.0668252483010292,
0.07065679877996445,
0.4311944842338562,
0.370258092880249,
0.13841009140014648,
-0.0678185448050499,
-0.2118709236383438,
-0.6502985954284668,
0.18667452037334442,
0.2619830071926117,
0.0030202716588974,
-0.19187605381011963,
0.09761207550764084,
-0.051049865782260895,
-0.09562508761882782,
0.12396497279405594,
0.2133268117904663,
-0.10648749768733978,
0.10140712559223175,
0.18999263644218445,
0.12547215819358826,
0.30591481924057007,
0.20103800296783447,
0.060138266533613205,
-0.19892767071723938,
0.3692891299724579,
-0.47153517603874207,
-0.3554503321647644,
0.2947739064693451,
-0.4181594252586365,
-0.23913457989692688,
-0.27795422077178955,
0.3753994107246399,
-0.21179494261741638,
-0.04727478697896004,
0.2618864178657532,
0.07096623629331589,
-0.05298200249671936,
0.14404544234275818,
-0.05807599425315857,
0.09538431465625763,
-0.14690110087394714,
0.18654604256153107,
0.29496675729751587,
0.17577257752418518,
-0.1995925009250641,
0.19754406809806824,
-0.30684348940849304,
0.16575577855110168,
0.1766885221004486,
-0.346295028924942,
0.1508861482143402,
0.1666659116744995,
-0.003196019446477294,
0.13093389570713043,
-0.2500399053096771,
-0.06313489377498627,
-0.24953505396842957,
0.05397739261388779,
-0.1804501712322235,
0.17311683297157288,
0.338336318731308,
-0.20029334723949432
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: OC(=O)c1c(NCc2ccc(cc2)C(O)=O)cccc1
Answer:
|
(A)
| 151
|
butkiewicz
|
OC(=O)c1c(NCc2ccc(cc2)C(O)=O)cccc1
|
[
0.20783200860023499,
-0.08760753273963928,
-0.3224624693393707,
0.15259775519371033,
0.12043768167495728,
-0.3256645202636719,
0.01721343584358692,
-0.017155133187770844,
-0.16743594408035278,
0.2094193994998932,
0.4107573628425598,
-0.2288745641708374,
-0.2551664113998413,
-0.09314943850040436,
-0.03014669194817543,
0.26373472809791565,
0.26582491397857666,
-0.2989341914653778,
0.28356266021728516,
-0.19394551217556,
-0.2915976643562317,
0.14497828483581543,
0.14200171828269958,
0.11682490259408951,
-0.01373765617609024,
-0.2537876069545746,
-0.09172220528125763,
0.0551472008228302,
-0.14339089393615723,
0.009401261806488037,
0.023858845233917236,
0.23400932550430298,
-0.3650488555431366,
-0.13211965560913086,
0.11589778959751129,
-0.0901511013507843,
0.2098003625869751,
0.12067413330078125,
-0.013495948165655136,
0.04463525488972664,
-0.15809255838394165,
0.06109199672937393,
-0.08930449187755585,
0.08620816469192505,
-0.024179955944418907,
-0.29208284616470337,
-0.18561062216758728,
0.015327274799346924,
0.008088340982794762,
-0.1091492623090744,
-0.04797447472810745,
0.0826302170753479,
0.2623448967933655,
0.40164923667907715,
0.1312771886587143,
0.004646822810173035,
-0.39588025212287903,
0.11566086858510971,
0.044140227138996124,
0.18628846108913422,
0.504027783870697,
0.003524983301758766,
0.1553613543510437,
-0.15271762013435364,
0.2670653760433197,
-0.101991206407547,
0.3567388951778412,
0.24048687517642975,
0.1879669725894928,
0.2772391438484192,
0.004282109439373016,
-0.19737116992473602,
-0.7187936902046204,
0.12988321483135223,
-0.42776867747306824,
-0.0037189126014709473,
0.006521347910165787,
0.20512820780277252,
-0.1551356315612793,
-0.0229172520339489,
0.03693810850381851,
0.3216397762298584,
0.06442582607269287,
0.052044156938791275,
0.07766807079315186,
0.14969581365585327,
0.06762661039829254,
0.08749980479478836,
0.21812698245048523,
-0.1327972114086151,
-0.07192893326282501,
-0.23409654200077057,
-0.13498595356941223,
0.15658986568450928,
0.006061971187591553,
0.16100186109542847,
-0.294659286737442,
-0.15231089293956757,
0.26392021775245667,
0.15831637382507324,
0.1782768964767456,
-0.12384488433599472,
0.17371055483818054,
-0.25332140922546387,
-0.4594670534133911,
-0.3425520956516266,
-0.44556304812431335,
0.2808079123497009,
0.1331958770751953,
0.34861284494400024,
-0.0147634819149971,
0.005268760025501251,
0.08072298765182495,
0.15863081812858582,
-0.08272373676300049,
0.2182074785232544,
0.06275824457406998,
0.2656022608280182,
-0.028200581669807434,
0.08103902637958527,
-0.09818899631500244,
0.1308431476354599,
0.5240585803985596,
-0.069806769490242,
-0.11478579044342041,
0.047258224338293076,
-0.10166027396917343,
-0.02867335081100464
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(CCCCC)c2c(n(c(=O)[nH]c2=O)C)n1)CCc1ccccc1
Answer:
|
(A)
| 164
|
butkiewicz
|
S(c1n(CCCCC)c2c(n(c(=O)[nH]c2=O)C)n1)CCc1ccccc1
|
[
0.1305490881204605,
-0.31931906938552856,
-0.0409582257270813,
-0.12004581093788147,
-0.38381120562553406,
-0.27763691544532776,
0.027691416442394257,
-0.1553802490234375,
-0.08426662534475327,
0.5004839897155762,
0.1907815933227539,
0.23589952290058136,
-0.3069264590740204,
-0.3220210671424866,
0.3948155641555786,
0.12039943039417267,
-0.2018255889415741,
0.009764008224010468,
-0.12373588979244232,
-0.29980915784835815,
-0.012813642621040344,
-0.2410830706357956,
-0.14676916599273682,
-0.17101487517356873,
-0.36277875304222107,
-0.3794075548648834,
0.4407956600189209,
-0.03194856643676758,
0.023833028972148895,
0.08188159018754959,
0.1471574604511261,
-0.06435971707105637,
-0.2327447533607483,
-0.06105742231011391,
0.04007498174905777,
-0.07777150720357895,
-0.015970662236213684,
0.20493367314338684,
0.1573871374130249,
0.3412134051322937,
-0.42468371987342834,
-0.07279276102781296,
0.019392352551221848,
0.1491730660200119,
-0.050197944045066833,
0.01995595172047615,
-0.019157737493515015,
0.2788786292076111,
-0.2014005482196808,
-0.09222112596035004,
0.015353284776210785,
-0.06407636404037476,
0.3030627369880676,
-0.057675689458847046,
-0.12283815443515778,
0.05023759976029396,
-0.03534901142120361,
0.1982293426990509,
-0.26689791679382324,
-0.048489004373550415,
0.36363574862480164,
-0.0977889895439148,
0.6597785949707031,
-0.3926485478878021,
0.2522583305835724,
-0.15432040393352509,
0.02043098211288452,
-0.19308263063430786,
-0.3392389714717865,
-0.16084608435630798,
-0.21178561449050903,
0.2959297001361847,
-0.7281054258346558,
0.34439486265182495,
0.1850123107433319,
-0.13872092962265015,
-0.03411358594894409,
-0.09172861278057098,
0.2742275893688202,
0.0787554457783699,
0.22959668934345245,
-0.004543021321296692,
-0.21364857256412506,
0.15227928757667542,
0.2510133385658264,
0.1317414790391922,
0.2072812169790268,
0.12438641488552094,
-0.3523358702659607,
0.17031227052211761,
0.04453083872795105,
-0.3063427805900574,
-0.26097843050956726,
0.05603799223899841,
-0.045953989028930664,
0.0310048907995224,
-0.42955881357192993,
0.10211200267076492,
0.018422119319438934,
-0.027169030159711838,
0.4612636864185333,
-0.2120208889245987,
0.06130531430244446,
0.12169495224952698,
-0.48217910528182983,
0.16982199251651764,
-0.04307252913713455,
0.23977814614772797,
0.19564615190029144,
0.34356415271759033,
-0.490062415599823,
-0.22056140005588531,
-0.09002482891082764,
-0.440004825592041,
0.014956232160329819,
-0.24776223301887512,
0.12187542766332626,
-0.20743009448051453,
0.06822046637535095,
-0.15501251816749573,
-0.12582623958587646,
0.060762934386730194,
0.1538155972957611,
-0.020403247326612473,
-0.08305366337299347,
0.1038556843996048,
-0.05049159377813339,
-0.14362174272537231
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O1c2cc(CNc3n4c(nc3c3ccc(O)cc3)cc(cc4)C)ccc2OC1
Answer:
|
(A)
| 162
|
butkiewicz
|
O1c2cc(CNc3n4c(nc3c3ccc(O)cc3)cc(cc4)C)ccc2OC1
|
[
0.3474225401878357,
0.020484887063503265,
-0.026710540056228638,
-0.014275312423706055,
0.12421950697898865,
0.031055182218551636,
-0.027904264628887177,
0.17001807689666748,
-0.25634336471557617,
0.2083444893360138,
-0.047361038625240326,
0.018201865255832672,
-0.16409146785736084,
-0.16457152366638184,
0.1799197494983673,
0.14020802080631256,
0.1319754719734192,
0.09894587099552155,
0.09399490803480148,
-0.20340661704540253,
-0.19258692860603333,
0.08653353899717331,
0.08674314618110657,
-0.33757293224334717,
0.06455240398645401,
-0.47392594814300537,
-0.10017010569572449,
0.19762744009494781,
-0.07249496877193451,
-0.2760736048221588,
0.24641087651252747,
0.29593414068222046,
0.054976895451545715,
-0.21304363012313843,
-0.004228875041007996,
-0.10980182141065598,
0.003338143229484558,
0.08331798017024994,
0.027839206159114838,
-0.3708066940307617,
-0.6712262630462646,
0.257977694272995,
0.04975957050919533,
0.0985497385263443,
0.14986109733581543,
0.1952906996011734,
0.19122961163520813,
0.2661411166191101,
0.09381642937660217,
0.19202446937561035,
0.06532880663871765,
-0.003078099340200424,
0.1630786508321762,
0.3001902103424072,
-0.15134896337985992,
0.03898600861430168,
-0.08098393678665161,
-0.21280786395072937,
-0.07831592112779617,
-0.16221797466278076,
0.35452497005462646,
-0.23993860185146332,
0.3440369963645935,
-0.026879288256168365,
0.2827220559120178,
0.0925370305776596,
0.1516021490097046,
0.3642687499523163,
0.21057477593421936,
0.12986133992671967,
0.1555463671684265,
0.1920001059770584,
-0.42909520864486694,
0.12787030637264252,
0.03330494463443756,
-0.05608200281858444,
-0.001334451138973236,
-0.10669396817684174,
0.01242536585777998,
-0.08217251300811768,
0.24231261014938354,
0.1884218156337738,
-0.09305693954229355,
0.07778275012969971,
0.3530479669570923,
0.21680593490600586,
0.1332850158214569,
0.28422337770462036,
-0.39014843106269836,
-0.15882709622383118,
0.25982731580734253,
-0.25802332162857056,
0.011462557129561901,
0.32119980454444885,
-0.3127082586288452,
-0.44503024220466614,
-0.46189647912979126,
0.24897508323192596,
-0.07152574509382248,
0.1468503475189209,
0.18919837474822998,
-0.10330983251333237,
-0.08408201485872269,
0.06309633702039719,
-0.40462052822113037,
0.3241393268108368,
-0.08585512638092041,
0.18690036237239838,
0.20930592715740204,
0.04638566076755524,
-0.3826238214969635,
0.23349326848983765,
0.04225126653909683,
0.005019424483180046,
-0.023931168019771576,
-0.20966675877571106,
0.14613299071788788,
0.38892194628715515,
-0.0305833350867033,
-0.2758917212486267,
-0.391425758600235,
-0.2782232165336609,
-0.07702157646417618,
0.16631458699703217,
-0.029101327061653137,
0.09190163761377335,
0.016231004148721695,
0.04056266322731972
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Clc1c(N(S(=O)(=O)C)CC(OC)=O)cc(cc1)C(F)(F)F
Answer:
|
(A)
| 161
|
butkiewicz
|
Clc1c(N(S(=O)(=O)C)CC(OC)=O)cc(cc1)C(F)(F)F
|
[
0.08395256102085114,
0.30430564284324646,
-0.170535147190094,
-0.11730808019638062,
-0.011868741363286972,
-0.5515694618225098,
-0.13499610126018524,
-0.4651073217391968,
-0.40085816383361816,
0.47020891308784485,
0.07473026216030121,
-0.1923055201768875,
0.041787177324295044,
-0.3022335171699524,
0.07781902700662613,
-0.28499922156333923,
-0.2643658518791199,
0.4422677159309387,
0.2786414325237274,
0.2553950548171997,
0.15343374013900757,
-0.01811900921165943,
-0.11504684388637543,
-0.04504036158323288,
0.41669732332229614,
-0.5226122736930847,
0.05378245934844017,
0.17292892932891846,
0.16355469822883606,
0.37821877002716064,
-0.06488149613142014,
0.14001773297786713,
-0.005806952714920044,
-0.15597453713417053,
-0.2568044066429138,
-0.12348464131355286,
0.047186240553855896,
0.12478882819414139,
-0.10353779792785645,
-0.21717911958694458,
-0.4886934757232666,
-0.03940878063440323,
-0.14212027192115784,
0.054572686553001404,
0.42638519406318665,
-0.26315364241600037,
-0.4810735285282135,
0.12554705142974854,
-0.24887023866176605,
-0.0618220716714859,
0.10278575867414474,
-0.1192966103553772,
0.3195092976093292,
0.025567712262272835,
0.021076735109090805,
0.29994285106658936,
-0.12839525938034058,
0.4419867992401123,
0.11480895429849625,
0.22916202247142792,
0.029991578310728073,
-0.06402578949928284,
-0.040120288729667664,
-0.1977936327457428,
0.13263767957687378,
0.07464894652366638,
0.06682591885328293,
-0.14417338371276855,
0.3713167607784271,
-0.14359913766384125,
-0.03324679657816887,
0.18576791882514954,
-0.6928960680961609,
0.36127936840057373,
-0.04100916534662247,
-0.15796177089214325,
0.010848667472600937,
0.31111979484558105,
-0.2036694586277008,
0.026130493730306625,
-0.07324142754077911,
0.5108327269554138,
0.01712590828537941,
-0.01591682806611061,
0.21292610466480255,
0.09235582500696182,
0.14382624626159668,
-0.17404134571552277,
0.04015934094786644,
0.2540864050388336,
0.03743792697787285,
-0.19505999982357025,
-0.17616339027881622,
0.031127864494919777,
-0.3809448778629303,
-0.23476237058639526,
-0.41947391629219055,
-0.19741471111774445,
-0.28228893876075745,
-0.4912785589694977,
0.12008078396320343,
-0.4490559995174408,
-0.010649759322404861,
-0.2123582512140274,
0.07007606327533722,
0.042409200221300125,
-0.10094291716814041,
0.2761162519454956,
0.18620869517326355,
0.00866188108921051,
-0.3034701645374298,
0.14895257353782654,
-0.22634512186050415,
-0.02205047756433487,
-0.5213056802749634,
-0.4442955553531647,
-0.011315091513097286,
0.10999283939599991,
-0.22838008403778076,
-0.1299709975719452,
-0.09188710153102875,
0.07113707810640335,
0.1500217765569687,
0.12333354353904724,
0.12031237781047821,
0.037752848118543625,
0.004494033753871918,
-0.4597024917602539
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1nc(N)c(c(C(C)C)c1C#N)C#N)CC(=O)c1cc2c(oc1=O)cccc2
Answer:
|
(A)
| 172
|
butkiewicz
|
S(c1nc(N)c(c(C(C)C)c1C#N)C#N)CC(=O)c1cc2c(oc1=O)cccc2
|
[
0.15885739028453827,
-0.16596753895282745,
-0.08736731857061386,
0.1548892706632614,
0.19035717844963074,
-0.10854259878396988,
-0.21079334616661072,
0.13536305725574493,
0.11024852097034454,
0.40933459997177124,
0.0982411801815033,
0.11842173337936401,
-0.29921531677246094,
-0.07304293662309647,
0.16894391179084778,
0.2933304011821747,
0.006104309111833572,
-0.10520096123218536,
0.20471352338790894,
-0.05647099018096924,
0.3540274500846863,
0.024048777297139168,
-0.07186353206634521,
-0.14585722982883453,
-0.17440637946128845,
-0.781657338142395,
-0.04539190232753754,
-0.0022670328617095947,
-0.03425116091966629,
-0.06166112795472145,
0.007015407085418701,
-0.0002099946141242981,
-0.17770564556121826,
0.04076181352138519,
-0.13958768546581268,
-0.01999426633119583,
0.11477701365947723,
0.5776385068893433,
0.05904486030340195,
0.13873304426670074,
-0.3450393080711365,
0.3626905083656311,
-0.18487806618213654,
0.5777134895324707,
0.03855619207024574,
-0.14515931904315948,
0.08845339715480804,
0.14071932435035706,
-0.22498033940792084,
-0.008349552750587463,
0.07672760635614395,
-0.2125193327665329,
-0.03715972602367401,
-0.1519249826669693,
-0.01690983772277832,
-0.04293510317802429,
-0.0023228973150253296,
0.2538541257381439,
-0.09951521456241608,
-0.147306889295578,
0.24970895051956177,
0.09449252486228943,
0.1561271697282791,
-0.23105290532112122,
0.09177112579345703,
-0.16798998415470123,
-0.13381484150886536,
-0.2628759443759918,
0.07446777075529099,
0.32472026348114014,
-0.1981373280286789,
0.05302457883954048,
-0.2939567267894745,
0.09697991609573364,
0.0205702967941761,
-0.2498559206724167,
0.1510157734155655,
0.011832550168037415,
-0.1079353392124176,
0.03897811844944954,
0.469865620136261,
0.33494874835014343,
-0.22726532816886902,
0.2878831923007965,
0.1259789913892746,
0.10585346072912216,
-0.03690429776906967,
0.0027276407927274704,
-0.2690144181251526,
0.17429734766483307,
0.23993109166622162,
-0.25913769006729126,
0.30339595675468445,
-0.12900219857692719,
-0.16783681511878967,
-0.0668376162648201,
-0.44138652086257935,
0.23191186785697937,
0.024072714149951935,
-0.03955275937914848,
0.1631297469139099,
0.04446857422590256,
-0.06149798631668091,
-0.16859911382198334,
-0.24665741622447968,
0.3209659159183502,
-0.23002967238426208,
0.29625314474105835,
0.19859471917152405,
-0.09807690978050232,
-0.6438729763031006,
-0.2530256509780884,
-0.2343786507844925,
-0.20675881206989288,
0.1041438952088356,
-0.18550819158554077,
0.029745183885097504,
0.02477126568555832,
0.019955286756157875,
-0.04270365834236145,
0.019687704741954803,
-0.13851797580718994,
0.10752730816602707,
0.057316139340400696,
-0.04838249087333679,
0.47006550431251526,
0.10232793539762497,
0.07497953623533249
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(N\N=C/c1c(n(nc1)CC)C)c1c2c(nc(c3c(cc(cc3)C)C)c1)cccc2
Answer:
|
(A)
| 176
|
butkiewicz
|
O=C(N\N=C/c1c(n(nc1)CC)C)c1c2c(nc(c3c(cc(cc3)C)C)c1)cccc2
|
[
0.49713408946990967,
-0.3052524924278259,
0.36692169308662415,
0.2930631637573242,
0.4440448582172394,
0.0862773060798645,
0.06291797757148743,
0.09970202296972275,
-0.05015502870082855,
0.31609439849853516,
0.10533873736858368,
-0.0397699810564518,
-0.15078672766685486,
-0.2802658677101135,
0.27421170473098755,
-0.06088130176067352,
-0.0484619103372097,
0.25188636779785156,
0.06906355917453766,
0.15721984207630157,
-0.03359817713499069,
-0.06778887659311295,
-0.0748102217912674,
-0.049043454229831696,
0.12310643494129181,
-0.3435778021812439,
0.14869242906570435,
-0.14839410781860352,
-0.28279390931129456,
-0.3369048237800598,
-0.08465778082609177,
0.08633275330066681,
-0.3095327913761139,
-0.18024858832359314,
0.12702429294586182,
-0.0932365357875824,
0.19843490421772003,
0.4176202714443207,
0.3052564561367035,
-0.18272489309310913,
-0.8764727115631104,
-0.04412912577390671,
0.11500395834445953,
0.4048740863800049,
0.15324237942695618,
0.09510732442140579,
0.04455523192882538,
-0.03884928673505783,
-0.2227185070514679,
-0.05285550653934479,
0.1339384764432907,
0.07431840896606445,
-0.03996315598487854,
-0.09226827323436737,
-0.09247302263975143,
0.34159284830093384,
-0.07103204727172852,
0.2900778651237488,
-0.09059237688779831,
0.05368409305810928,
0.43939104676246643,
0.10868734121322632,
-0.1648959219455719,
-0.05066796392202377,
0.5179373025894165,
-0.05057377368211746,
0.30295947194099426,
0.6258097290992737,
0.034604884684085846,
0.08632346242666245,
-0.09728933870792389,
0.16162754595279694,
-0.5470436811447144,
0.40792879462242126,
0.18523184955120087,
-0.29037022590637207,
0.05823828652501106,
0.30279043316841125,
0.10641950368881226,
0.2695830762386322,
-0.03159542381763458,
0.1577187478542328,
0.1697956621646881,
0.3890968859195709,
-0.027681082487106323,
0.17428985238075256,
0.08712035417556763,
0.11957018077373505,
-0.04196322709321976,
-0.06461670994758606,
-0.04163721576333046,
-0.3898472487926483,
0.18271788954734802,
0.21078573167324066,
-0.1597209870815277,
-0.06561314314603806,
-0.34899383783340454,
0.4167636036872864,
-0.19005966186523438,
-0.1574476957321167,
0.35562294721603394,
0.1574293076992035,
-0.12983205914497375,
0.2950412631034851,
-0.13748204708099365,
0.13171131908893585,
-0.2615179717540741,
0.37834376096725464,
0.41796666383743286,
0.30356279015541077,
-0.4174407124519348,
0.06648395210504532,
0.055180665105581284,
-0.3004376292228699,
0.35932260751724243,
-0.22914034128189087,
-0.012038318440318108,
-0.04029487073421478,
-0.25775614380836487,
0.06949152052402496,
-0.24211302399635315,
-0.2165057361125946,
0.1049589216709137,
-0.09979473799467087,
-0.37036311626434326,
0.177729070186615,
-0.014854341745376587,
0.12057344615459442
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c(NC(=O)C2CCCC2)ncc1C
Answer:
|
(A)
| 143
|
butkiewicz
|
s1c(NC(=O)C2CCCC2)ncc1C
|
[
0.22795385122299194,
-0.2011270821094513,
-0.18116280436515808,
0.04395027458667755,
0.03844359517097473,
-0.37142661213874817,
0.2019328624010086,
-0.1003265231847763,
-0.10167975723743439,
0.23514264822006226,
0.5378401279449463,
-0.24689960479736328,
0.13647153973579407,
0.07410819828510284,
0.11919534206390381,
0.1702965795993805,
-0.12682898342609406,
0.1758856326341629,
0.19135446846485138,
-0.6117979884147644,
-0.03277093917131424,
0.2791996896266937,
0.07505162060260773,
0.2356429398059845,
0.1833547055721283,
-0.4166771471500397,
0.15169328451156616,
-0.09306979924440384,
-0.17307963967323303,
0.2774999737739563,
-0.00806872546672821,
0.2834998369216919,
-0.35775500535964966,
-0.11566655337810516,
-0.04667069762945175,
0.021357771009206772,
0.1214451938867569,
0.005260210484266281,
0.12683364748954773,
0.3707514703273773,
-0.2604132294654846,
0.24407841265201569,
-0.19040018320083618,
0.18932217359542847,
0.07118193805217743,
0.15193253755569458,
0.23650962114334106,
0.03659612685441971,
-0.14397573471069336,
-0.2523847818374634,
-0.03433499485254288,
0.17579808831214905,
0.219501331448555,
0.1649436205625534,
-0.2898535430431366,
0.26086485385894775,
0.06822186708450317,
0.017156464979052544,
-0.23287466168403625,
0.11673596501350403,
0.3040246367454529,
-0.19681791961193085,
0.40679195523262024,
0.10329046845436096,
0.19519026577472687,
-0.13160552084445953,
0.06782238185405731,
0.04500185698270798,
0.05350852012634277,
-0.06592632830142975,
0.15203765034675598,
0.2693471908569336,
-0.45582303404808044,
0.03359068185091019,
0.3050827383995056,
-0.11883313208818436,
0.39997240900993347,
0.33762475848197937,
-0.010835119523108006,
0.11607402563095093,
0.2287825345993042,
-0.22669869661331177,
0.053073737770318985,
0.05602160468697548,
0.1807471066713333,
-0.04041590541601181,
0.11474926769733429,
0.29054349660873413,
-0.08246580511331558,
0.1645982712507248,
-0.06545461714267731,
-0.3638429045677185,
0.15619367361068726,
0.39421337842941284,
-0.03372830152511597,
0.1487349569797516,
-0.5358201861381531,
0.27457335591316223,
-0.18263649940490723,
0.14988528192043304,
0.09114210307598114,
0.02678024210035801,
0.01025903970003128,
0.15532279014587402,
-0.2994344234466553,
-0.16208603978157043,
-0.3502439558506012,
0.10697592794895172,
0.2369605451822281,
0.2712799310684204,
0.11154308170080185,
0.024427633732557297,
-0.37365981936454773,
-0.3102739751338959,
0.05357469990849495,
-0.10956041514873505,
-0.25236776471138,
0.11612046509981155,
-0.2840500771999359,
-0.07749047130346298,
-0.23741909861564636,
0.25366032123565674,
-0.0445982962846756,
-0.1689356416463852,
-0.20025306940078735,
0.2652730643749237,
-0.24612143635749817,
-0.30035436153411865
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(NCC(O)=O)c1c(cc(c(c1)C)C)C
Answer:
|
(A)
| 156
|
butkiewicz
|
S(=O)(=O)(NCC(O)=O)c1c(cc(c(c1)C)C)C
|
[
0.05889275670051575,
0.21107953786849976,
0.04365908354520798,
0.21276599168777466,
0.21695448458194733,
-0.3193519711494446,
0.13052859902381897,
-0.3484804630279541,
-0.0021526217460632324,
0.49296170473098755,
0.057428762316703796,
-0.13476060330867767,
-0.06374694406986237,
-0.06805186718702316,
-0.058647919446229935,
-0.07898743450641632,
0.2803257703781128,
-0.06384486705064774,
-0.09394136071205139,
-0.14169247448444366,
-0.16497887670993805,
-0.17560450732707977,
-0.10454230010509491,
0.24403178691864014,
-0.17438596487045288,
-0.24839916825294495,
-0.16686078906059265,
0.22556455433368683,
0.005622096359729767,
0.3098243176937103,
-0.09739106148481369,
0.30737927556037903,
0.021100938320159912,
-0.08054967224597931,
-0.19684016704559326,
-0.2859734296798706,
0.13568513095378876,
-0.13475659489631653,
-0.06487856060266495,
-0.11972713470458984,
-0.1698385328054428,
-0.2376122921705246,
0.2148859053850174,
0.5849907994270325,
-0.09912768751382828,
-0.061896808445453644,
-0.1694481521844864,
0.07259463518857956,
-0.19225284457206726,
0.1197829619050026,
0.04094389081001282,
0.17254212498664856,
-0.1185915619134903,
0.038511887192726135,
-0.1152476817369461,
0.10320311039686203,
-0.00038017332553863525,
0.10085683315992355,
0.15934616327285767,
0.08871100842952728,
0.14518804848194122,
0.20760202407836914,
0.32735103368759155,
-0.14806506037712097,
-0.13717521727085114,
-0.2302771359682083,
0.2653777599334717,
-0.037877876311540604,
0.104124516248703,
0.20204061269760132,
-0.056629251688718796,
-0.05150490626692772,
-0.46961158514022827,
-0.022214937955141068,
0.05927770584821701,
-0.11009085923433304,
-0.15290987491607666,
0.015539869666099548,
-0.23360472917556763,
0.3043825328350067,
-0.07376113533973694,
0.314969539642334,
-0.1756385862827301,
0.13928300142288208,
0.21365752816200256,
0.23008599877357483,
0.034440621733665466,
-0.0707305371761322,
-0.010960793122649193,
0.27032801508903503,
0.10752788186073303,
-0.24062643945217133,
-0.32404425740242004,
0.11241479963064194,
-0.3872617483139038,
0.030269399285316467,
0.003531813621520996,
0.0458645224571228,
0.12924981117248535,
0.07882444560527802,
0.16140908002853394,
-0.17500512301921844,
-0.01463647186756134,
0.14305801689624786,
-0.7226400971412659,
-0.18092626333236694,
-0.3807387053966522,
0.18985536694526672,
0.1074499562382698,
0.026034191250801086,
-0.2531951069831848,
0.18727493286132812,
-0.09139503538608551,
-0.07859287410974503,
0.03547351807355881,
0.11333341151475906,
-0.15003809332847595,
0.10295172035694122,
0.31065812706947327,
-0.0979732945561409,
-0.010519055649638176,
0.031226083636283875,
-0.023923268541693687,
0.14173831045627594,
-0.07322098314762115,
0.02268850803375244,
-0.05933414399623871,
-0.07086139917373657
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(N(Cc1cccnc1)Cc1occc1)c1cc(OC)c(n2nnnc2)cc1
Answer:
|
(A)
| 164
|
butkiewicz
|
S(=O)(=O)(N(Cc1cccnc1)Cc1occc1)c1cc(OC)c(n2nnnc2)cc1
|
[
0.3675311505794525,
0.19630232453346252,
0.1982443630695343,
0.40163135528564453,
-0.09920358657836914,
-0.03277352452278137,
-0.25733792781829834,
-0.2905392348766327,
-0.4664512276649475,
0.6040589213371277,
-0.002379719167947769,
0.17385895550251007,
0.09005382657051086,
-0.23399004340171814,
0.1303257793188095,
0.1925220638513565,
-0.19946610927581787,
0.0843193531036377,
-0.24023453891277313,
-0.02747078239917755,
-0.30418771505355835,
0.30164286494255066,
0.05070403218269348,
0.043094247579574585,
0.22067034244537354,
-0.37747782468795776,
0.1426198035478592,
0.09049168229103088,
-0.14619015157222748,
0.3744351863861084,
0.05196168273687363,
-0.14610835909843445,
-0.06638778001070023,
-0.032685667276382446,
0.15070784091949463,
-0.03069116361439228,
0.1433054357767105,
0.1259521245956421,
0.3134324848651886,
-0.0005138833075761795,
-0.4114166498184204,
0.008194338530302048,
-0.05502842366695404,
0.4040874242782593,
-0.15637031197547913,
-0.11643423140048981,
0.09572334587574005,
0.09732086956501007,
-0.29742562770843506,
0.09165000915527344,
0.1466430276632309,
0.17062866687774658,
0.02407114952802658,
0.16109226644039154,
-0.02887781336903572,
0.3858921229839325,
-0.12390527129173279,
-0.02934533916413784,
-0.1500033140182495,
0.009923536330461502,
-0.16031810641288757,
0.2311950922012329,
0.35813039541244507,
-0.16898256540298462,
0.006048455834388733,
0.1492213010787964,
0.08096153289079666,
0.2671504318714142,
0.26912349462509155,
0.12606583535671234,
-0.44783133268356323,
-0.2894822657108307,
-0.701470136642456,
-0.05633443966507912,
0.06973046809434891,
-0.24494853615760803,
-0.10522551834583282,
-0.11244229972362518,
0.25942492485046387,
0.0951484888792038,
-0.22570829093456268,
0.40379905700683594,
-0.009329069405794144,
0.27668997645378113,
0.15517151355743408,
0.3434770107269287,
0.0759732723236084,
-0.06369797885417938,
-0.24594008922576904,
0.1816081553697586,
-0.11416085064411163,
-0.0920180082321167,
0.011628873646259308,
-0.01803210936486721,
-0.867097020149231,
0.07583267986774445,
-0.5070868134498596,
0.09439606219530106,
-0.2855020761489868,
0.0456719733774662,
0.1685267984867096,
0.12144415825605392,
-0.1134161576628685,
0.343046635389328,
-0.3957480788230896,
0.09495347738265991,
-0.21330958604812622,
0.1739024519920349,
0.3161739706993103,
0.11523375660181046,
-0.2790514826774597,
0.09120293706655502,
-0.4365772604942322,
-0.17704084515571594,
0.3126336932182312,
-0.2360062301158905,
-0.007678601425141096,
0.1416187733411789,
-0.06661094725131989,
-0.0012753307819366455,
0.16456329822540283,
-0.15972742438316345,
-0.6015202403068542,
-0.05394906923174858,
-0.4014400839805603,
-0.04353851079940796,
0.20934563875198364,
-0.24449630081653595
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(N1CCOCC1)c1cc2c(oc(c2C)C(=O)NCCc2cc(OC)c(OC)cc2)cc1
Answer:
|
(A)
| 172
|
butkiewicz
|
S(=O)(=O)(N1CCOCC1)c1cc2c(oc(c2C)C(=O)NCCc2cc(OC)c(OC)cc2)cc1
|
[
0.05802145600318909,
0.012175284326076508,
0.046093232929706573,
0.15263274312019348,
-0.03489582613110542,
-0.10100196301937103,
-0.24536052346229553,
-0.20230011641979218,
0.03747361898422241,
0.2918662428855896,
-0.06260296702384949,
-0.059069469571113586,
0.1686558723449707,
0.009385943412780762,
-0.05434363707900047,
0.05355074256658554,
0.07729946821928024,
-0.05242077261209488,
-0.3680041432380676,
-0.2608393132686615,
-0.13315685093402863,
0.36111998558044434,
-0.1314086616039276,
-0.19621357321739197,
0.16095149517059326,
-0.2649137079715729,
-0.04658911004662514,
0.36321353912353516,
-0.12727239727973938,
-0.07076079398393631,
0.004395909607410431,
0.1285737007856369,
0.17711494863033295,
-0.17074070870876312,
-0.1072886735200882,
-0.03150836378335953,
0.12083332240581512,
0.08717738091945648,
0.030961602926254272,
-0.2306525707244873,
-0.4303281009197235,
0.08824475854635239,
0.15926428139209747,
0.38054075837135315,
0.4245474934577942,
-0.23728597164154053,
-0.01772502064704895,
-0.01567060872912407,
-0.44790613651275635,
0.08384308218955994,
-0.01604194939136505,
0.1567811816930771,
0.20790240168571472,
-0.022308601066470146,
0.03178507462143898,
0.21259504556655884,
-0.05335846543312073,
0.2469257265329361,
-0.01612115651369095,
0.0919225886464119,
0.13997867703437805,
-0.0359419547021389,
0.32153141498565674,
-0.1268673837184906,
0.07381213456392288,
0.005123386159539223,
0.09726109355688095,
0.2658131420612335,
0.31415703892707825,
-0.0330238938331604,
-0.07344010472297668,
-0.06904177367687225,
-0.3870416283607483,
0.026431309059262276,
0.2409161776304245,
-0.2692996859550476,
-0.18303866684436798,
-0.2825828194618225,
0.11331728845834732,
0.3398081660270691,
0.0710214376449585,
0.28926849365234375,
-0.3224968910217285,
0.36158204078674316,
-0.07534806430339813,
0.17197111248970032,
0.09976174682378769,
-0.1543433964252472,
-0.1553613543510437,
0.20354172587394714,
0.02713988907635212,
-0.23318392038345337,
-0.11884693801403046,
-0.03130748122930527,
-0.356126606464386,
-0.15020164847373962,
-0.34569838643074036,
0.3234224319458008,
-0.2235543429851532,
0.06224920600652695,
0.22561199963092804,
-0.12213267385959625,
-0.07644714415073395,
-0.08069218695163727,
-0.5042576789855957,
0.07634374499320984,
-0.17812037467956543,
-0.08089277148246765,
0.460452675819397,
0.14906199276447296,
-0.11462878435850143,
0.16928377747535706,
-0.34802722930908203,
-0.14453668892383575,
0.21238890290260315,
0.03879474103450775,
-0.24852007627487183,
0.30732423067092896,
-0.021609816700220108,
0.025144383311271667,
-0.23044949769973755,
-0.19264772534370422,
0.17202818393707275,
0.005227610003203154,
-0.33085912466049194,
0.1270221471786499,
-0.13475733995437622,
-0.1986292153596878
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=c1n(nc2c3c(c4c2cccc4)cccc13)c1ccc(cc1)C
Answer:
|
(A)
| 158
|
butkiewicz
|
O=c1n(nc2c3c(c4c2cccc4)cccc13)c1ccc(cc1)C
|
[
0.3703441321849823,
-0.1840015947818756,
-0.12331084907054901,
0.1650388389825821,
-0.1085815280675888,
0.09200388193130493,
0.23488156497478485,
0.24404840171337128,
-0.19390347599983215,
0.13861362636089325,
0.15110495686531067,
-0.04391895607113838,
-0.23759496212005615,
-0.4301183819770813,
0.2373892068862915,
-0.040284402668476105,
0.33232319355010986,
0.1103459894657135,
0.12647809088230133,
0.022528991103172302,
-0.042205922305583954,
0.1698145866394043,
0.18179447948932648,
-0.1849471628665924,
0.11309811472892761,
-0.10818573832511902,
-0.04891644045710564,
-0.13714730739593506,
-0.25192081928253174,
-0.187251478433609,
-0.05812809243798256,
0.16194811463356018,
0.08817979693412781,
-0.05599088966846466,
0.0009310320019721985,
0.05724456533789635,
0.38981330394744873,
0.14839738607406616,
-0.04988976940512657,
-0.04715324938297272,
-0.4501760005950928,
-0.33397889137268066,
0.1815863996744156,
-0.0382533073425293,
0.34993746876716614,
0.11539283394813538,
0.027902886271476746,
-0.16331735253334045,
-0.027540486305952072,
0.15916787087917328,
0.2302367389202118,
-0.17103514075279236,
0.1260203868150711,
0.16804026067256927,
-0.5076810121536255,
0.13885945081710815,
-0.11548443138599396,
-0.1032705307006836,
-0.35478195548057556,
-0.4343145787715912,
0.3930465877056122,
0.004703253507614136,
0.17519429326057434,
-0.029524721205234528,
0.20307114720344543,
-0.17041179537773132,
0.11821984499692917,
0.30003076791763306,
-0.04050391539931297,
0.19623230397701263,
0.08030469715595245,
0.16329465806484222,
-0.13020765781402588,
0.18313081562519073,
-0.022112060338258743,
-0.07846636325120926,
0.3728380799293518,
0.07306315004825592,
0.25565314292907715,
0.0500614233314991,
0.07091744244098663,
-0.009063735604286194,
-0.10944980382919312,
0.15537790954113007,
0.029386531561613083,
0.16064685583114624,
-0.11553613096475601,
0.26931264996528625,
-0.3296853005886078,
-0.12989896535873413,
0.09519042074680328,
-0.38824060559272766,
0.044275447726249695,
0.35895782709121704,
-0.36020034551620483,
-0.23205238580703735,
-0.4118783175945282,
0.10883597284555435,
-0.05266742780804634,
0.1322561651468277,
0.48881110548973083,
-0.0709691047668457,
-0.07785243541002274,
0.09327910095453262,
-0.16607044637203217,
-0.18522094190120697,
0.06173501908779144,
0.32723185420036316,
0.20286498963832855,
0.05797727406024933,
-0.38792601227760315,
0.19337669014930725,
-0.282744437456131,
0.11122696846723557,
-0.034493252635002136,
-0.1187836080789566,
0.0804976373910904,
-0.037765875458717346,
-0.13773004710674286,
-0.1294342279434204,
-0.335422545671463,
0.16469278931617737,
0.537661612033844,
0.21133801341056824,
-0.26954081654548645,
0.10732122510671616,
0.23744627833366394,
-0.24362234771251678
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(\N=C(/N)c1cc([N+]([O-])=O)ccc1)C(=O)c1cc(ccc1)C
Answer:
|
(A)
| 163
|
butkiewicz
|
O(\N=C(/N)c1cc([N+]([O-])=O)ccc1)C(=O)c1cc(ccc1)C
|
[
0.3066478967666626,
-0.2595798969268799,
-0.04632910341024399,
0.25621432065963745,
0.3622687757015228,
-0.2123723179101944,
-0.03214569389820099,
-0.027992185205221176,
0.10392017662525177,
0.4045138657093048,
0.1860559731721878,
-0.3434614837169647,
-0.069248266518116,
0.030532345175743103,
-0.06390486657619476,
0.12467195838689804,
-0.15301690995693207,
0.22830253839492798,
0.2744813561439514,
0.08268262445926666,
0.019809022545814514,
-0.4385712444782257,
-0.02691842056810856,
0.4594252109527588,
-0.02389032393693924,
-0.4249948263168335,
0.0012496821582317352,
-0.2823232412338257,
-0.3417149782180786,
-0.045331913977861404,
0.06299328804016113,
0.2588483989238739,
-0.36549752950668335,
-0.021853284910321236,
0.05399467796087265,
-0.09798051416873932,
-0.08982022106647491,
-0.0963110402226448,
-0.10107548534870148,
0.24778956174850464,
-0.46208029985427856,
0.022413281723856926,
-0.09667794406414032,
0.1757860630750656,
0.00854414701461792,
-0.17403070628643036,
-0.1366107165813446,
-0.0338171012699604,
-0.02168596163392067,
-0.02807748317718506,
0.0969647765159607,
-0.028775181621313095,
0.272075891494751,
0.008603133261203766,
0.01697661355137825,
0.2803294062614441,
0.09023895859718323,
0.25797438621520996,
-0.21950456500053406,
0.08388705551624298,
0.19503164291381836,
0.09536898136138916,
-0.12602344155311584,
0.16683489084243774,
0.4813942313194275,
0.2934475541114807,
-0.0062456391751766205,
0.17958933115005493,
0.22503793239593506,
-0.036505043506622314,
-0.14472319185733795,
-0.02317328378558159,
-0.3295844793319702,
0.11391030251979828,
0.07378989458084106,
-0.09250064194202423,
0.2885684370994568,
0.0860384926199913,
0.05836108699440956,
0.20247219502925873,
-0.0018354207277297974,
0.1432732194662094,
-0.04677635431289673,
0.2951393723487854,
-0.04846961796283722,
0.1495591402053833,
0.09181860089302063,
0.06440209597349167,
0.09926237165927887,
-0.15888163447380066,
-0.18978352844715118,
-0.06250818073749542,
0.21283158659934998,
0.4202624261379242,
-0.25050002336502075,
-0.3236520290374756,
-0.30998343229293823,
-0.10636086016893387,
-0.13494576513767242,
0.20763541758060455,
0.11673039197921753,
-0.03688957542181015,
0.00447724387049675,
-0.03233566880226135,
-0.624326765537262,
-0.0023675337433815002,
-0.2098134160041809,
0.23629455268383026,
-0.17245255410671234,
-0.005334734916687012,
-0.1336452215909958,
0.19871893525123596,
0.06546436250209808,
-0.2953945994377136,
0.11473219841718674,
-0.08365720510482788,
-0.2539370059967041,
0.12866215407848358,
-0.13112981617450714,
-0.002566128969192505,
0.07872454822063446,
-0.34893837571144104,
-0.04020082205533981,
-0.01381661370396614,
-0.16162213683128357,
0.14511026442050934,
0.3254576027393341,
0.10456058382987976
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c(nnc1NC(=O)c1c2c(nc(c1)c1ccccc1)cccc2)CC(C)(C)C
Answer:
|
(A)
| 164
|
butkiewicz
|
s1c(nnc1NC(=O)c1c2c(nc(c1)c1ccccc1)cccc2)CC(C)(C)C
|
[
0.32425498962402344,
-0.15481159090995789,
-0.08660465478897095,
0.2698739767074585,
0.07750922441482544,
-0.05527752637863159,
0.08986805379390717,
0.1378713846206665,
-0.019994542002677917,
0.3850346505641937,
0.5432125329971313,
0.04303238168358803,
-0.09963954985141754,
-0.3101755380630493,
0.4218876361846924,
-0.05171625316143036,
0.26620224118232727,
0.09384895861148834,
0.31042876839637756,
-0.08925511687994003,
-0.1970270574092865,
-0.051233477890491486,
0.1345323771238327,
-0.08466871082782745,
0.2821834981441498,
-0.2741973102092743,
0.19064393639564514,
0.22052550315856934,
-0.1857321858406067,
-0.07785744220018387,
-0.07010898739099503,
0.14944937825202942,
-0.3452719449996948,
-0.08324946463108063,
0.12306849658489227,
-0.1814604103565216,
0.05017147213220596,
0.14860543608665466,
0.05142904072999954,
0.1537489891052246,
-0.5268687009811401,
-0.15209606289863586,
-0.23433926701545715,
0.12864913046360016,
0.25044065713882446,
0.11948302388191223,
0.09343114495277405,
-0.21415254473686218,
0.005940502509474754,
-0.12970630824565887,
0.09785723686218262,
-0.05821514502167702,
0.1529148668050766,
-0.16643701493740082,
-0.39900270104408264,
0.15817734599113464,
-0.2825336158275604,
0.14787980914115906,
-0.24058204889297485,
-0.15730740129947662,
0.32468658685684204,
0.1522325724363327,
0.37143099308013916,
-0.13196954131126404,
0.38087886571884155,
-0.10822808742523193,
0.07905281335115433,
0.41475167870521545,
0.11237040162086487,
0.020811714231967926,
0.02218306064605713,
-0.040138449519872665,
-0.48826777935028076,
0.10807338356971741,
0.01393488235771656,
-0.08730742335319519,
0.08479563891887665,
0.2260153591632843,
0.021016815677285194,
-0.03795511648058891,
0.05366790294647217,
-0.047658637166023254,
0.00020461156964302063,
0.2035079002380371,
-0.004458293318748474,
-0.01257120817899704,
0.4133109152317047,
-0.037571027874946594,
-0.24437791109085083,
-0.10369161516427994,
-0.05513749644160271,
-0.3204597234725952,
0.32244443893432617,
0.41708895564079285,
0.011066854000091553,
-0.01888921856880188,
-0.4700877070426941,
0.06792090088129044,
-0.24317333102226257,
-0.043817032128572464,
0.3248363435268402,
0.16664943099021912,
-0.08000609278678894,
-0.10780312120914459,
-0.027760177850723267,
-0.12876921892166138,
-0.050665054470300674,
0.370608389377594,
0.1995522826910019,
0.2594117820262909,
-0.014393195509910583,
0.15132519602775574,
-0.11599849164485931,
-0.28056296706199646,
0.07101450860500336,
-0.3423518240451813,
-0.09645707905292511,
-0.04965658485889435,
-0.26718199253082275,
0.0394769012928009,
-0.18193642795085907,
-0.24586305022239685,
0.137434184551239,
0.03882768750190735,
-0.26824328303337097,
0.15457960963249207,
-0.11234868317842484,
-0.2914339303970337
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(C(C(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C)C)c1nc2c(c(c1)C)cccc2
Answer:
|
(A)
| 174
|
butkiewicz
|
S(C(C(=O)Nc1c(n(n(c1=O)c1ccccc1)C)C)C)c1nc2c(c(c1)C)cccc2
|
[
0.148593932390213,
-0.22357672452926636,
-0.08852308988571167,
-0.000643119215965271,
-0.022337045520544052,
-0.2193678319454193,
-0.05846339464187622,
0.2180849313735962,
-0.05964300036430359,
0.35869914293289185,
0.10490471869707108,
0.24858646094799042,
-0.0768761858344078,
-0.057112157344818115,
0.4258164167404175,
-0.013414211571216583,
-0.01903088018298149,
0.13827034831047058,
0.006572067737579346,
-0.06086967885494232,
0.34415701031684875,
-0.12887750566005707,
0.026469901204109192,
0.05200738459825516,
0.03307436406612396,
-0.5125195384025574,
0.21643471717834473,
-0.13127462565898895,
0.18634599447250366,
-0.12378862500190735,
-0.006821434944868088,
0.2543623447418213,
0.07331694662570953,
-0.04622276872396469,
-0.07631611824035645,
-0.09400588274002075,
0.13737839460372925,
0.2345459759235382,
0.18847662210464478,
-0.18990135192871094,
-0.5886692404747009,
0.021214284002780914,
-0.20001639425754547,
0.24037468433380127,
-0.02765217423439026,
0.1312108039855957,
0.1221080869436264,
0.1080504059791565,
-0.08697357028722763,
-0.09040482342243195,
0.12425369024276733,
0.12326900660991669,
0.0835784524679184,
-0.0368669331073761,
0.08966019749641418,
0.27546948194503784,
-0.16453011333942413,
0.25372910499572754,
0.005717843770980835,
0.01678895205259323,
0.22864842414855957,
-0.13795191049575806,
0.36892464756965637,
-0.44640326499938965,
0.28640884160995483,
-0.20210477709770203,
-0.015419725328683853,
0.3362731337547302,
0.07154637575149536,
0.14911700785160065,
-0.18279512226581573,
0.1804516762495041,
-0.5965936183929443,
0.25899115204811096,
0.1989070624113083,
-0.18450090289115906,
0.054831426590681076,
-0.03971637785434723,
-0.1660526543855667,
0.2098502367734909,
0.08291427791118622,
0.2812010943889618,
-0.07417130470275879,
0.22434310615062714,
0.1870913803577423,
0.12667809426784515,
0.06103524938225746,
0.09835173934698105,
0.000742567703127861,
0.10183759778738022,
0.17373967170715332,
-0.5743958950042725,
-0.28240346908569336,
-0.07287957519292831,
-0.22976286709308624,
0.06021372973918915,
-0.3798973560333252,
0.43053555488586426,
-0.09085020422935486,
-0.3307444453239441,
0.1940251588821411,
-0.27834653854370117,
-0.21003904938697815,
0.14549878239631653,
-0.2363263964653015,
0.13740696012973785,
-0.2093411386013031,
0.19248420000076294,
0.3375471234321594,
0.02311667799949646,
-0.3514935374259949,
-0.20760874450206757,
-0.10769756138324738,
-0.2266121804714203,
0.13703472912311554,
-0.08826495707035065,
-0.0396745391190052,
0.21383193135261536,
-0.054848771542310715,
0.3224189877510071,
-0.02598007209599018,
-0.1506192684173584,
0.1355544775724411,
0.21958494186401367,
-0.2251182198524475,
0.28295254707336426,
0.12178829312324524,
0.06301666051149368
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC1)c1c2ncccc2ccc1
Answer:
|
(A)
| 162
|
butkiewicz
|
S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC1)c1c2ncccc2ccc1
|
[
0.4023228585720062,
-0.2381737232208252,
0.23874571919441223,
0.2465071678161621,
0.08241307735443115,
-0.2558745741844177,
-0.02655215561389923,
-0.11781024187803268,
-0.040594398975372314,
0.25792863965034485,
0.2868162989616394,
0.0981074720621109,
0.14292705059051514,
-0.0641498789191246,
0.09360189735889435,
0.21944919228553772,
0.2637210786342621,
-0.06965608894824982,
-0.09254756569862366,
0.2365015298128128,
-0.05357027426362038,
0.3745202422142029,
-0.09033431112766266,
-0.12079914659261703,
-0.01067584753036499,
-0.5260679125785828,
0.008840147405862808,
0.09490886330604553,
-0.012987732887268066,
0.5240548849105835,
-0.04080045223236084,
-0.05219150334596634,
-0.4413132667541504,
-0.0841464102268219,
0.4164908230304718,
-0.2303205132484436,
0.26762211322784424,
0.10170436650514603,
0.4832928478717804,
0.26627928018569946,
-0.44969886541366577,
0.1259305626153946,
0.023992829024791718,
0.5040087103843689,
0.1643020063638687,
-0.18031150102615356,
-0.3486132025718689,
-0.004196854308247566,
-0.2970004081726074,
-0.14220143854618073,
-0.016157858073711395,
0.19219642877578735,
0.34949928522109985,
0.004203522577881813,
-0.6216970086097717,
0.46702858805656433,
-0.0021975040435791016,
-0.06068377196788788,
-0.017207756638526917,
0.24528846144676208,
0.2533835172653198,
-0.08223940432071686,
0.4894431233406067,
-0.08562778681516647,
0.2581552565097809,
0.04067182540893555,
-0.007297594100236893,
0.522657573223114,
0.13683061301708221,
-0.2320389747619629,
0.10176563262939453,
-0.23314474523067474,
-0.9132828712463379,
-0.13856692612171173,
0.1852354258298874,
-0.12853851914405823,
-0.24158219993114471,
0.21831223368644714,
-0.0621333122253418,
0.08958803117275238,
0.15977689623832703,
0.14422032237052917,
-0.07145056873559952,
0.3088015019893646,
0.0025035738945007324,
0.16072095930576324,
0.4267555773258209,
-0.1878345012664795,
-0.23463226854801178,
0.2305891364812851,
0.024510759860277176,
-0.4115591049194336,
0.03341726213693619,
0.2335667610168457,
-0.38680973649024963,
-0.11772557348012924,
-0.20394384860992432,
0.05815313756465912,
-0.21462959051132202,
-0.13087491691112518,
0.10711751878261566,
0.13888269662857056,
0.17610445618629456,
0.09880272299051285,
-0.4753683805465698,
-0.24363425374031067,
0.09904275089502335,
-0.0051269978284835815,
0.37436097860336304,
0.17787179350852966,
-0.273870587348938,
0.23588138818740845,
-0.5712462067604065,
-0.4366304278373718,
0.4483673572540283,
-0.271003395318985,
-0.08847280591726303,
-0.011887043714523315,
0.051282551139593124,
-0.13414816558361053,
0.08325844258069992,
-0.21606779098510742,
0.027988120913505554,
0.03569870814681053,
-0.3972412347793579,
0.04259917512536049,
-0.39908885955810547,
-0.36861199140548706
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: Fc1ccc(c2nn3c(cc(nc3n2)C)C)cc1
Answer:
|
(A)
| 150
|
butkiewicz
|
Fc1ccc(c2nn3c(cc(nc3n2)C)C)cc1
|
[
0.21095284819602966,
-0.006547138094902039,
0.056163109838962555,
-0.035753458738327026,
-0.2619272768497467,
-0.07742597162723541,
-0.004775553941726685,
-0.018010664731264114,
-0.4240284860134125,
0.6437331438064575,
0.42998266220092773,
0.03510094806551933,
-0.06510179489850998,
-0.3918094038963318,
0.6286245584487915,
-0.141111359000206,
-0.03979732468724251,
0.16472198069095612,
0.18142372369766235,
0.11172954738140106,
-0.4460560083389282,
-0.024584272876381874,
0.1203422024846077,
-0.14858463406562805,
0.03607560321688652,
-0.5602200627326965,
0.3838343024253845,
-0.05140209197998047,
-0.29998815059661865,
-0.35549938678741455,
0.07384472340345383,
0.3296802341938019,
-0.19012489914894104,
0.03521917387843132,
-0.15063169598579407,
-0.022640932351350784,
-0.026399150490760803,
0.019382543861865997,
-0.033996205776929855,
-0.41627392172813416,
-0.5856517553329468,
0.11356418579816818,
-0.15971043705940247,
-0.008963853120803833,
-0.4068443179130554,
0.4093053340911865,
-0.15057934820652008,
0.2870473861694336,
0.052707329392433167,
0.08356489986181259,
-0.16391688585281372,
-0.15744879841804504,
0.5386744141578674,
0.1856786012649536,
-0.13569173216819763,
0.4050509035587311,
0.012857839465141296,
-0.1547531932592392,
-0.5089477300643921,
0.08385345339775085,
0.34243088960647583,
-0.03629962354898453,
0.4287988245487213,
-0.09101198613643646,
-0.05506250262260437,
0.3463965654373169,
0.15179094672203064,
0.1267763078212738,
0.13850322365760803,
0.35248276591300964,
0.032649654895067215,
0.3532923758029938,
-0.3742029666900635,
-0.14525596797466278,
0.3323530852794647,
-0.2740725874900818,
-0.12329705059528351,
0.3762502670288086,
0.15651001036167145,
0.14339284598827362,
0.4300617575645447,
0.20564129948616028,
-0.2245594561100006,
0.28952813148498535,
0.09155141562223434,
0.052570559084415436,
0.09271741658449173,
0.15006160736083984,
-0.2679630517959595,
0.4478161036968231,
-0.07858622074127197,
-0.22348719835281372,
-0.06378987431526184,
0.24697624146938324,
-0.32588183879852295,
-0.03828875720500946,
-0.40429484844207764,
-0.42312395572662354,
-0.4379189610481262,
0.215445876121521,
0.5276526808738708,
-0.17477209866046906,
-0.10731019824743271,
0.47036391496658325,
0.10671456158161163,
-0.18404145538806915,
-0.15663081407546997,
0.33144688606262207,
-0.020862534642219543,
0.3089275658130646,
-0.3280700445175171,
0.3654020428657532,
0.06816421449184418,
-0.07085268199443817,
0.20338749885559082,
-0.5560978055000305,
0.2931842505931854,
0.1311509907245636,
-0.0334930457174778,
-0.49745112657546997,
-0.5209957361221313,
0.03520716726779938,
-0.2516358196735382,
0.015100963413715363,
-0.10720261931419373,
-0.09959740191698074,
0.07903578132390976,
-0.33538520336151123
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O1CCN(CC1)c1[nH]c(c(CCC(C)C)c(=O)n1)C
Answer:
|
(A)
| 158
|
butkiewicz
|
O1CCN(CC1)c1[nH]c(c(CCC(C)C)c(=O)n1)C
|
[
-0.09269529581069946,
-0.2073887288570404,
-0.005250371992588043,
-0.1408945620059967,
-0.1775934100151062,
-0.3358144164085388,
0.1235789880156517,
-0.18521973490715027,
-0.22499722242355347,
0.22501128911972046,
0.4532233476638794,
-0.057487063109874725,
0.1619877815246582,
-0.1369207799434662,
0.015134401619434357,
-0.07077394425868988,
0.19762934744358063,
0.03808291628956795,
0.06965242326259613,
-0.3451756238937378,
-0.23816898465156555,
0.02042299136519432,
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0.27676257491111755,
0.20862266421318054,
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0.16613605618476868,
0.03108104318380356,
0.3609709143638611,
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0.10933276265859604,
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0.42149683833122253,
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0.2476053237915039,
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0.1129346564412117,
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0.17972633242607117,
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-0.4449375569820404,
-0.17167292535305023,
-0.2040320485830307,
-0.10721006989479065,
0.22436782717704773,
-0.06249348819255829,
-0.0979325994849205,
0.15943340957164764,
0.006301986053586006,
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-0.07903090119361877,
0.011221639811992645,
0.0880042091012001,
-0.18714183568954468
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(c1n(c(nn1)Cc1sccc1)CC=C)CC(=O)Nc1cc(OC)ccc1
Answer:
|
(A)
| 160
|
butkiewicz
|
S(c1n(c(nn1)Cc1sccc1)CC=C)CC(=O)Nc1cc(OC)ccc1
|
[
0.4765876531600952,
-0.04376055300235748,
0.2275196611881256,
-0.3800864517688751,
0.11621694266796112,
0.0465732216835022,
0.022298291325569153,
-0.08824905753135681,
-0.2769067883491516,
0.2293282300233841,
0.24931524693965912,
0.6344521045684814,
-0.20138387382030487,
-0.27325761318206787,
0.4955347180366516,
-0.011453138664364815,
-0.535359799861908,
-0.09185397624969482,
-0.20182634890079498,
0.25728273391723633,
0.176057368516922,
0.035789791494607925,
0.087086021900177,
0.29593586921691895,
0.3224206268787384,
-0.6116442680358887,
0.40527430176734924,
-0.00916050374507904,
0.11834251135587692,
-0.07417815923690796,
-0.2057211697101593,
0.15835604071617126,
-0.055416740477085114,
-0.04123552516102791,
0.21250838041305542,
-0.5207468867301941,
0.3560839295387268,
0.5701425671577454,
0.423863023519516,
-0.21549847722053528,
-0.7262186408042908,
-0.04918607324361801,
-0.2191714495420456,
0.608966588973999,
-0.133785679936409,
-0.00899113342165947,
-0.2671477794647217,
0.14791280031204224,
-0.3552183508872986,
-0.22532255947589874,
0.3206295967102051,
0.361650675535202,
0.5075128078460693,
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-0.16241100430488586,
0.4109043776988983,
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0.3133165240287781,
-0.2779172360897064,
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0.39807406067848206,
0.18298786878585815,
0.5487322807312012,
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0.2799038290977478,
0.08713801205158234,
0.0012381412088871002,
0.10294689238071442,
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0.530550479888916,
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0.3600882887840271,
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0.5149449110031128,
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0.47954946756362915,
0.23053035140037537,
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0.0911705493927002,
0.36792469024658203,
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0.7567064762115479,
0.3190600275993347,
0.37052223086357117,
0.028026044368743896,
-0.11566494405269623,
0.01649024337530136,
0.03306471183896065,
0.20170006155967712,
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0.5174169540405273,
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0.4366019070148468,
0.09863264113664627,
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0.5098161101341248,
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0.2545423209667206,
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0.0716969221830368,
0.07985475659370422,
0.4177669286727905,
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-0.3653532564640045,
0.23853829503059387,
-0.33171117305755615,
-0.03455851599574089,
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0.2625585198402405,
-0.1656518578529358,
-0.28717538714408875,
0.040089093148708344,
-0.19810698926448822,
0.08955042064189911,
0.2500053346157074,
0.17521651089191437,
0.15424659848213196,
-0.16964519023895264
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(NC1CCCCC1)Nc1cc2nc(n(c2cc1)C)CCN1CCCCC1
Answer:
|
(A)
| 157
|
butkiewicz
|
O=C(NC1CCCCC1)Nc1cc2nc(n(c2cc1)C)CCN1CCCCC1
|
[
0.48592790961265564,
-0.3034330904483795,
-0.15552759170532227,
0.05654900521039963,
-0.12917497754096985,
-0.2606140375137329,
-0.10218164324760437,
0.1811417043209076,
0.15692369639873505,
0.3400649130344391,
0.4201880097389221,
0.09064924716949463,
-0.08577248454093933,
-0.02126418426632881,
0.12168236076831818,
0.3537929654121399,
0.20593103766441345,
0.1659654825925827,
0.0778111070394516,
0.16569070518016815,
0.01034563034772873,
0.4042094349861145,
-0.02290661633014679,
0.031191576272249222,
-0.2022547423839569,
-0.711273729801178,
0.4465787708759308,
-0.2142886072397232,
0.1524341106414795,
-0.13160237669944763,
-0.26177024841308594,
-0.20878678560256958,
-0.4639745354652405,
-0.44425591826438904,
0.26984381675720215,
-0.1804870218038559,
-0.024291247129440308,
0.34712955355644226,
0.2690858840942383,
0.07528053224086761,
-0.4011143445968628,
0.312452495098114,
0.15471306443214417,
0.1172507032752037,
-0.17510251700878143,
-0.19662149250507355,
-0.1497923880815506,
0.24880531430244446,
-0.3006286025047302,
-0.19566698372364044,
-0.09342232346534729,
0.2399510145187378,
0.17857031524181366,
-0.15036505460739136,
-0.1803814321756363,
0.29482126235961914,
-0.18339267373085022,
-0.327144593000412,
0.1580599546432495,
-0.21699929237365723,
0.26327964663505554,
0.07688608765602112,
0.47372302412986755,
-0.08745081722736359,
0.6178775429725647,
-0.09998387098312378,
0.23062634468078613,
0.5568153858184814,
0.08935952186584473,
-0.37289565801620483,
-0.22356033325195312,
0.12830159068107605,
-0.8200838565826416,
0.27736371755599976,
0.2307703197002411,
-0.027091898024082184,
0.08983968198299408,
0.06171831488609314,
-0.015821635723114014,
-0.05555610731244087,
0.19998635351657867,
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-0.27677014470100403,
0.16612134873867035,
0.269847571849823,
0.02913890779018402,
0.3113367259502411,
-0.07528766244649887,
-0.23147866129875183,
0.35978779196739197,
0.31346219778060913,
-0.8202006816864014,
-0.09098343551158905,
0.35948312282562256,
-0.09569786489009857,
-0.2565549612045288,
-0.4685680866241455,
0.21491535007953644,
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0.16743458807468414,
0.013598358258605003,
0.0006675347685813904,
0.38197630643844604,
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0.34042125940322876,
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0.2731502056121826,
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0.1493857204914093,
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-0.25507652759552,
0.23347505927085876,
-0.05343691632151604,
-0.09660286456346512,
0.07407067716121674,
-0.08490457385778427,
-0.13716858625411987,
-0.14910034835338593,
0.24943678081035614,
0.10849712044000626,
-0.3945884704589844,
-0.07721671462059021,
-0.28507235646247864,
-0.1694025993347168,
-0.14849644899368286
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O=C(NCCO)C(/NC(=O)/C=C\c1ccccc1)=C\c1ccccc1
Answer:
|
(A)
| 155
|
butkiewicz
|
O=C(NCCO)C(/NC(=O)/C=C\c1ccccc1)=C\c1ccccc1
|
[
0.06389021873474121,
-0.3406629264354706,
0.0053824856877326965,
0.3546164631843567,
-0.030727718025445938,
-0.32546132802963257,
0.3910510540008545,
-0.25097864866256714,
0.24271927773952484,
0.2713075578212738,
0.0713009387254715,
-0.03662066534161568,
-0.3555504083633423,
-0.05767185986042023,
-0.18516817688941956,
-0.03975054621696472,
0.27270710468292236,
0.3659434914588928,
0.35673314332962036,
0.015103667974472046,
0.1294146478176117,
-0.210870623588562,
0.1366266906261444,
-0.04840858280658722,
-0.05768405646085739,
-0.32758671045303345,
-0.12003675103187561,
0.13995258510112762,
-0.19877007603645325,
0.11323844641447067,
-0.044995490461587906,
0.1463266909122467,
-0.30829495191574097,
-0.0774238258600235,
0.048334330320358276,
-0.14184626936912537,
-0.022112935781478882,
-0.28651201725006104,
-0.05331525579094887,
0.17807930707931519,
-0.47915637493133545,
-0.1516265571117401,
-0.23373331129550934,
0.41106754541397095,
0.02709083817899227,
0.0060246847569942474,
0.013792447745800018,
-0.17912763357162476,
0.014044922776520252,
-0.19667936861515045,
0.1026948019862175,
0.25454530119895935,
0.07439476996660233,
-0.0520370751619339,
0.12230278551578522,
0.22199049592018127,
-0.3287840485572815,
-0.05310921370983124,
-0.43526411056518555,
-0.15098117291927338,
0.1498987078666687,
-0.2186259925365448,
0.13516655564308167,
-0.0052777985110878944,
0.335788369178772,
0.39841192960739136,
0.05363849550485611,
0.16555362939834595,
-0.10862326622009277,
-0.13599702715873718,
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0.17563757300376892,
-0.2939745783805847,
0.2877808213233948,
-0.07714322209358215,
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-0.37738609313964844,
0.20908163487911224,
-0.19727656245231628,
0.17852242290973663,
0.02528596669435501,
0.13791903853416443,
0.07589241862297058,
0.12274134904146194,
0.14297640323638916,
0.15927459299564362,
-0.15282002091407776,
0.01809568703174591,
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0.01764880120754242,
-0.32161495089530945,
-0.093196339905262,
0.14907830953598022,
0.3853166997432709,
-0.4711965322494507,
-0.04910040646791458,
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0.17220120131969452,
0.15587875247001648,
-0.15553441643714905,
0.40803831815719604,
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0.012025384232401848,
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-0.05933234468102455,
-0.19668734073638916,
0.21188336610794067,
0.3863981366157532,
0.199050635099411,
-0.03810294717550278,
-0.29715394973754883,
0.013196690008044243,
0.03448500856757164,
0.025588136166334152,
0.1297113299369812,
-0.023697957396507263,
0.04784216731786728,
-0.15530601143836975,
-0.25172293186187744,
-0.2297481894493103,
0.06949473172426224,
0.1644982397556305,
0.13562579452991486,
-0.007513254880905151,
-0.15557408332824707,
0.07889077812433243,
-0.1311783790588379
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)Nc1scc(n1)c1ccncc1
Answer:
|
(A)
| 165
|
butkiewicz
|
S(=O)(=O)(N(CCOC)CCOC)c1ccc(cc1)C(=O)Nc1scc(n1)c1ccncc1
|
[
0.07664646208286285,
0.16330671310424805,
0.10362491756677628,
0.017299100756645203,
-0.11646479368209839,
-0.27355313301086426,
-0.09383654594421387,
-0.40150994062423706,
-0.17780520021915436,
0.3485875129699707,
0.11962427943944931,
0.03068729117512703,
0.24464580416679382,
-0.021984033286571503,
0.15237614512443542,
0.048036061227321625,
0.029778853058815002,
-0.11622273921966553,
-0.25672632455825806,
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0.18792691826820374,
-0.13880711793899536,
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0.25869324803352356,
-0.4489951431751251,
0.2620980143547058,
0.18636685609817505,
-0.2012062966823578,
0.1683761179447174,
0.08532647043466568,
-0.11048490554094315,
0.1604609340429306,
0.02991103008389473,
0.1363483965396881,
0.0016064532101154327,
0.171848326921463,
0.27131387591362,
0.23767969012260437,
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0.002631118521094322,
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0.6868531703948975,
0.23901577293872833,
0.1671070009469986,
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0.19356310367584229,
-0.4111427068710327,
-0.03908202052116394,
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0.15508055686950684,
0.24981670081615448,
0.06356560438871384,
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0.2067653387784958,
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0.029732028022408485,
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0.1029961109161377,
0.4421639144420624,
0.03999640420079231,
0.4449319839477539,
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0.28834062814712524,
0.03274817392230034,
0.24995777010917664,
0.17884618043899536,
0.14677146077156067,
0.25413477420806885,
-0.25836896896362305,
-0.16153523325920105,
-0.6932138204574585,
0.13734813034534454,
0.12616220116615295,
-0.16205911338329315,
-0.2590685486793518,
-0.029802531003952026,
0.261189728975296,
0.004347916692495346,
0.14188513159751892,
0.5259743928909302,
-0.185730442404747,
0.38750922679901123,
-0.10126635432243347,
0.3355681002140045,
0.03179667890071869,
-0.11630015075206757,
-0.10104680061340332,
0.059604059904813766,
0.09925498068332672,
0.03212431073188782,
-0.2339133620262146,
0.011321443133056164,
-0.32449400424957275,
-0.13684384524822235,
-0.07278145104646683,
0.30364319682121277,
-0.2107689082622528,
-0.07181225717067719,
-0.0781671404838562,
-0.054683104157447815,
-0.032371021807193756,
-0.0984545648097992,
-0.36280930042266846,
0.03393081948161125,
-0.26753780245780945,
0.17409269511699677,
0.2947176694869995,
0.21502336859703064,
-0.13279467821121216,
-0.10592740774154663,
-0.20756259560585022,
-0.384614497423172,
0.059379179030656815,
-0.1905880570411682,
-0.14872245490550995,
0.12847089767456055,
0.023419326171278954,
-0.12441506236791611,
-0.01811336539685726,
-0.05407543480396271,
-0.0713142603635788,
-0.0005766386166214943,
-0.2339751124382019,
0.040153343230485916,
-0.1418631672859192,
-0.12043903023004532
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: s1c2c(=O)n(CCC(=O)Nc3ccc(OCC)cc3)c(=O)[nH]c2cc1
Answer:
|
(A)
| 161
|
butkiewicz
|
s1c2c(=O)n(CCC(=O)Nc3ccc(OCC)cc3)c(=O)[nH]c2cc1
|
[
0.2689359784126282,
-0.12861931324005127,
-0.05002627149224281,
-0.21893486380577087,
-0.02426677569746971,
-0.044598549604415894,
0.012614689767360687,
-0.18049590289592743,
-0.31455057859420776,
0.26915958523750305,
0.01794671267271042,
0.3495074212551117,
-0.17534014582633972,
-0.3740648627281189,
0.38869544863700867,
0.3915761709213257,
-0.17962558567523956,
-0.1493006944656372,
-0.24962125718593597,
-0.3649306893348694,
0.08509813994169235,
0.22200308740139008,
0.13591890037059784,
0.005908936262130737,
0.03548981249332428,
-0.5506609082221985,
0.28395479917526245,
0.05432754009962082,
0.045879095792770386,
0.030736558139324188,
0.06545322388410568,
0.2068929374217987,
-0.07320168614387512,
-0.21408310532569885,
-0.0634509027004242,
-0.09668660163879395,
0.10140430182218552,
0.33933064341545105,
0.059847235679626465,
-0.00916539877653122,
-0.5679509043693542,
-0.09361720830202103,
0.22225560247898102,
0.2529575526714325,
-0.029529036954045296,
-0.11821535229682922,
-0.050055041909217834,
0.26849427819252014,
-0.290244460105896,
-0.16772164404392242,
0.2309798151254654,
0.20125214755535126,
-0.0826454609632492,
0.158501997590065,
-0.06107369065284729,
0.054662346839904785,
-0.24486789107322693,
0.4278482496738434,
-0.11706306040287018,
0.07413697242736816,
0.2272701859474182,
-0.1760290414094925,
0.619950532913208,
-0.3609572947025299,
0.12063436210155487,
0.027180906385183334,
0.2709272503852844,
-0.20087362825870514,
0.013219980522990227,
0.019904613494873047,
-0.1056995838880539,
0.2498728334903717,
-0.5372592210769653,
0.4026538133621216,
0.1649872362613678,
-0.03333184868097305,
-0.05442366003990173,
0.07729153335094452,
0.15393012762069702,
0.07302587479352951,
0.07712560892105103,
0.2667294144630432,
0.04145679995417595,
0.5447826981544495,
0.11652001738548279,
0.36055368185043335,
-0.06891424208879471,
0.30313506722450256,
-0.06059885025024414,
0.22739416360855103,
0.32762661576271057,
-0.3524678945541382,
-0.1820472925901413,
-0.022615840658545494,
-0.0670301616191864,
-0.16320759057998657,
-0.6419638395309448,
0.35437533259391785,
-0.22712638974189758,
-0.24559533596038818,
0.5379151701927185,
-0.20107415318489075,
-0.07511328160762787,
0.2244582623243332,
-0.4421914219856262,
0.06826148927211761,
0.13290289044380188,
0.2380748689174652,
0.1873236745595932,
0.17372862994670868,
-0.2328566610813141,
-0.07585245370864868,
-0.3236311376094818,
-0.1981794685125351,
0.0623013935983181,
-0.4263797998428345,
-0.21354618668556213,
0.1743447184562683,
-0.2640013098716736,
-0.12521639466285706,
-0.12202594429254532,
-0.07430632412433624,
0.17741121351718903,
0.15709632635116577,
-0.1392408311367035,
0.2837434709072113,
-0.17458930611610413,
-0.18195603787899017
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: o1c2c(c(c(CCC(OCC)=O)c1=O)C)ccc(O)c2
Answer:
|
(A)
| 156
|
butkiewicz
|
o1c2c(c(c(CCC(OCC)=O)c1=O)C)ccc(O)c2
|
[
0.5056257247924805,
0.015292897820472717,
-0.0020289942622184753,
-0.1950799524784088,
0.06732366979122162,
-0.05621179938316345,
-0.027017824351787567,
-0.05213538557291031,
-0.24113255739212036,
0.27793610095977783,
0.14948204159736633,
-0.21585246920585632,
-0.1349947452545166,
-0.16524067521095276,
-0.15061917901039124,
0.28354769945144653,
0.18221431970596313,
-0.23590555787086487,
0.15126895904541016,
-0.16819286346435547,
-0.004215307533740997,
0.24034519493579865,
-0.18239793181419373,
-0.018261168152093887,
0.12942400574684143,
-0.4129958748817444,
-0.11517469584941864,
0.027340909466147423,
-0.31076300144195557,
-0.21670213341712952,
0.2475399672985077,
0.13014887273311615,
-0.08460323512554169,
-0.15102766454219818,
-0.19616210460662842,
-0.36977261304855347,
0.006199479103088379,
0.13248074054718018,
-0.09302979707717896,
-0.18106617033481598,
-0.18197497725486755,
-0.07389950752258301,
0.10808171331882477,
-0.03451654314994812,
0.3862899839878082,
-0.23815783858299255,
-0.19574257731437683,
-0.27613669633865356,
-0.04851242154836655,
0.51900315284729,
0.37625735998153687,
-0.11668318510055542,
-0.04808233678340912,
0.19918157160282135,
0.09813244640827179,
0.36640462279319763,
-0.34156185388565063,
0.3984985947608948,
0.303051233291626,
0.13565517961978912,
0.1528317928314209,
-0.2832608222961426,
0.15578313171863556,
0.05646173655986786,
0.15881593525409698,
0.02536969631910324,
0.07299206405878067,
0.09910854697227478,
0.19715100526809692,
0.016576401889324188,
0.033412497490644455,
0.24241310358047485,
-0.1165529191493988,
-0.05804991349577904,
-0.09322182834148407,
-0.401983380317688,
-0.013657411560416222,
-0.003568783402442932,
0.1249881163239479,
0.108467698097229,
-0.023982703685760498,
-0.006853535771369934,
-0.14370417594909668,
0.4272131025791168,
0.33764761686325073,
0.07605993747711182,
0.27287057042121887,
0.0841435119509697,
-0.02617793343961239,
-0.1550445407629013,
0.1145387589931488,
-0.3757169842720032,
-0.09172151982784271,
-0.03131046146154404,
-0.45832258462905884,
-0.1883416324853897,
-0.3614274263381958,
-0.10489199310541153,
0.0848756954073906,
0.17893458902835846,
0.29150810837745667,
-0.18428702652454376,
-0.03484145551919937,
0.06592507660388947,
-0.0769263431429863,
-0.0012031979858875275,
-0.43135881423950195,
0.0663531944155693,
0.5702692866325378,
-0.015134155750274658,
-0.17315715551376343,
0.21180316805839539,
0.10190512239933014,
-0.022249646484851837,
-0.232155904173851,
0.13356110453605652,
-0.09064889699220657,
-0.3047020435333252,
-0.12355193495750427,
-0.2342798411846161,
-0.011930888518691063,
0.03196742385625839,
0.2625999450683594,
-0.04848233982920647,
0.3236996531486511,
0.5726816654205322,
0.10011260956525803,
-0.2993120551109314
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: S(CC(=O)c1ccc(C(C)C)cc1)c1[nH]c2nc(cc(c2c(=O)n1)C)C
Answer:
|
(A)
| 170
|
butkiewicz
|
S(CC(=O)c1ccc(C(C)C)cc1)c1[nH]c2nc(cc(c2c(=O)n1)C)C
|
[
0.15361587703227997,
-0.160720556974411,
0.21873027086257935,
-0.03817811608314514,
0.22280041873455048,
-0.06428715586662292,
0.025846686214208603,
0.14122293889522552,
-0.19621559977531433,
0.4164987802505493,
0.2349156141281128,
0.04333300516009331,
-0.10187478363513947,
-0.3342878222465515,
0.4166203439235687,
0.03751525282859802,
-0.24045145511627197,
-0.08343003690242767,
0.19561757147312164,
-0.14403265714645386,
0.16178476810455322,
-0.2029222846031189,
0.01532137580215931,
-0.10726924985647202,
-0.07607946544885635,
-0.5008203983306885,
0.07520601153373718,
0.03628268837928772,
0.005972012877464294,
0.030878953635692596,
0.16121789813041687,
0.5264066457748413,
-0.04841221123933792,
-0.10569018125534058,
-0.23799201846122742,
-0.18874633312225342,
0.13392053544521332,
0.3241487145423889,
0.16027268767356873,
0.18077468872070312,
-0.7339146137237549,
0.07963868975639343,
-0.34231317043304443,
0.2613714933395386,
0.21524439752101898,
-0.06873715668916702,
-0.06402461230754852,
0.1223837286233902,
-0.40487152338027954,
-0.027969151735305786,
0.08230407536029816,
0.05957064405083656,
0.2175922840833664,
0.04727629944682121,
-0.14114518463611603,
0.02211463451385498,
0.008744120597839355,
0.48741912841796875,
-0.10802115499973297,
0.11398831754922867,
0.41447070240974426,
0.04882531240582466,
0.34017425775527954,
-0.29767388105392456,
0.28609728813171387,
-0.172476664185524,
0.12206482142210007,
-0.15083883702754974,
0.2154463678598404,
0.15455929934978485,
-0.02548694610595703,
0.19208113849163055,
-0.4251698851585388,
0.09315997362136841,
0.08402413129806519,
-0.34371668100357056,
0.06355851888656616,
0.06207065284252167,
-0.10676634311676025,
-0.0015137307345867157,
0.2975617051124573,
-0.17065924406051636,
-0.092042937874794,
0.2935146689414978,
0.18967795372009277,
-0.029316827654838562,
0.3134734034538269,
0.17065444588661194,
-0.2505362629890442,
0.0932731181383133,
0.05647185444831848,
-0.38920700550079346,
-0.15991301834583282,
0.11854511499404907,
0.1249801516532898,
-0.09024810791015625,
-0.27077147364616394,
0.34112098813056946,
0.06404543668031693,
-0.03624099865555763,
0.38234570622444153,
-0.16078075766563416,
0.06458746641874313,
0.01875142753124237,
-0.23795634508132935,
-0.05515505373477936,
-0.03668226674199104,
0.25214672088623047,
0.37428203225135803,
0.11911816895008087,
-0.23459339141845703,
0.07089228183031082,
-0.09961038827896118,
-0.31338199973106384,
0.19343449175357819,
-0.02571769990026951,
0.0930957943201065,
0.15030136704444885,
-0.05732069909572601,
0.28541499376296997,
-0.1566864252090454,
-0.010273054242134094,
0.16889376938343048,
0.1069580540060997,
-0.011056408286094666,
0.33509162068367004,
0.02360370010137558,
0.10690584778785706
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O1CCN(CC1)c1c([N+]([O-])=O)cc(cc1)C(=O)Nc1ccc(c2oc3c(n2)cccc3)cc1
Answer:
|
(A)
| 174
|
butkiewicz
|
O1CCN(CC1)c1c([N+]([O-])=O)cc(cc1)C(=O)Nc1ccc(c2oc3c(n2)cccc3)cc1
|
[
0.3823945224285126,
-0.26523441076278687,
-0.12147869169712067,
0.21817593276500702,
-0.025907084345817566,
-0.10579338669776917,
-0.08493277430534363,
-0.004491137340664864,
-0.044233933091163635,
0.31535202264785767,
0.02036173641681671,
-0.05613582581281662,
-0.09902983158826828,
0.12100854516029358,
0.06830704212188721,
0.25066933035850525,
-0.06451243162155151,
-0.02180066704750061,
-0.055354535579681396,
0.12764890491962433,
-0.039588525891304016,
0.15245555341243744,
0.06933869421482086,
-0.16487956047058105,
0.10506537556648254,
-0.5043116807937622,
0.15808676183223724,
0.19600269198417664,
0.08014725893735886,
-0.3536776602268219,
-0.0025215744972229004,
0.03989771753549576,
-0.23508833348751068,
-0.20634280145168304,
-0.010483697056770325,
-0.0627705454826355,
0.059396982192993164,
0.16972699761390686,
-0.06008687615394592,
-0.20280209183692932,
-0.5377925038337708,
0.14032995700836182,
-0.16119900345802307,
0.19131597876548767,
-0.05343984439969063,
0.06606750190258026,
-0.004046708345413208,
-0.00635492242872715,
-0.216876819729805,
0.097327321767807,
-0.1833195686340332,
0.048944514244794846,
0.0938674658536911,
0.059877827763557434,
-0.11493369936943054,
-0.09083256125450134,
-0.040268898010253906,
-0.024136116728186607,
-0.003676407039165497,
0.027757860720157623,
0.04749744012951851,
0.17759889364242554,
0.06904716044664383,
-0.09267381578683853,
0.38043373823165894,
0.04795229434967041,
-0.021400712430477142,
0.3791521191596985,
0.20787930488586426,
-0.11313940584659576,
0.09078152477741241,
-0.13684402406215668,
-0.5622933506965637,
0.2717742323875427,
-0.07132016122341156,
-0.070475272834301,
0.08057467639446259,
-0.012289613485336304,
0.20873232185840607,
-0.22634172439575195,
0.2518386244773865,
0.4325939118862152,
-0.14981746673583984,
-0.003025084501132369,
0.2733106017112732,
0.19259753823280334,
0.1441415548324585,
-0.0910303145647049,
-0.23820450901985168,
-0.11172263324260712,
0.12228500843048096,
-0.04822400212287903,
0.07794411480426788,
0.23003318905830383,
-0.2427707016468048,
-0.2141406238079071,
-0.5641945600509644,
0.18733170628547668,
-0.04348012059926987,
-0.03022860363125801,
0.11174962669610977,
-0.1849880814552307,
-0.14473706483840942,
-0.2405865341424942,
-0.5147659778594971,
0.2818286716938019,
-0.3094210624694824,
0.2230818271636963,
0.18800416588783264,
-0.1810043752193451,
-0.010481715202331543,
-0.06728971004486084,
-0.17185114324092865,
-0.006704849191009998,
0.21392235159873962,
-0.1701401174068451,
-0.14872844517230988,
0.35226041078567505,
0.08373699337244034,
-0.05775849521160126,
0.10849601775407791,
-0.35018956661224365,
-0.045932747423648834,
0.012028967961668968,
-0.19243037700653076,
0.03300289437174797,
-0.11155349761247635,
-0.14953260123729706
] |
Instructions: Answer the following question about drug properties.
Context: Cav3 T-type calcium channels are voltage-gated calcium channels that have low activation voltage, rapid inactivation, and small single channel conductance. They are found in neurons, cardiac tissue, and various other cell types. They are involved in cardiac pacemaker activity, neuron firing, sleep, hormone secretion, and fertilization.
Question: Given a drug SMILES string, predict whether it
(A) is not active against Cav3 T-type calcium channels (B) is active against Cav3 T-type calcium channels
Drug SMILES: O(c1c2C3(CC4N(CCc(c24)cc1OC)C(=O)c1ccccc1)C=CC(=O)C=C3)C
Answer:
|
(A)
| 172
|
butkiewicz
|
O(c1c2C3(CC4N(CCc(c24)cc1OC)C(=O)c1ccccc1)C=CC(=O)C=C3)C
|
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0.1868896186351776,
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0.06146138906478882,
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0.08341536670923233,
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0.35687124729156494,
0.07856648415327072,
0.001006484031677246,
0.33842551708221436,
0.104540154337883,
-0.13094693422317505,
-0.020489737391471863,
-0.06140223890542984,
-0.11095141619443893
] |
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