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
| embeddings
list |
|---|---|---|---|---|---|
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)(OO)c1ccccc1
Answer:
|
(A)
| 203
|
ToxCast
|
CC(C)(OO)c1ccccc1
|
[
0.3520018458366394,
0.049980469048023224,
-0.3004012703895569,
0.2830759584903717,
0.011928519234061241,
-0.18702775239944458,
-0.11563028395175934,
-0.19646836817264557,
0.09952671825885773,
0.12143012881278992,
-0.14223676919937134,
-0.11807014048099518,
0.03712563216686249,
-0.5581103563308716,
0.03966234251856804,
0.00910564698278904,
0.08849506825208664,
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0.05141138285398483,
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0.02604854851961136,
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0.16092145442962646,
-0.16371119022369385,
0.1660280078649521,
0.1793370544910431,
-0.08899330347776413,
0.1838991641998291,
0.019915424287319183
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.CS(=O)(=O)O
Answer:
|
(A)
| 232
|
ToxCast
|
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.CS(=O)(=O)O
|
[
0.06070902943611145,
0.0725899264216423,
-0.19544506072998047,
0.21819090843200684,
-0.15549921989440918,
-0.3154943585395813,
-0.012811224907636642,
-0.4384138286113739,
-0.0423630028963089,
0.5805162787437439,
0.12239079177379608,
-0.22090722620487213,
-0.1799452006816864,
-0.029138322919607162,
-0.1725856214761734,
0.04224662482738495,
0.17028358578681946,
0.02626234106719494,
-0.15855200588703156,
-0.17620639503002167,
-0.16846658289432526,
-0.30357030034065247,
-0.4659966230392456,
0.02309589833021164,
-0.0054823607206344604,
-0.6001499891281128,
0.07124505937099457,
-0.18113763630390167,
0.037302300333976746,
0.19339823722839355,
-0.20530420541763306,
0.2416454553604126,
-0.10948604345321655,
0.04371015727519989,
0.14131692051887512,
0.09263764321804047,
0.1582466959953308,
0.24453520774841309,
0.02783466875553131,
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0.002271609380841255,
-0.08452142775058746,
0.5795876383781433,
0.04737565293908119,
0.10797829926013947,
-0.42007431387901306,
0.30013346672058105,
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0.007721707224845886,
0.37894168496131897,
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0.07309304922819138,
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0.12899792194366455,
0.5037631988525391,
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0.06150064617395401,
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0.13563355803489685,
-0.21787747740745544,
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-0.1084415465593338,
0.02951054833829403,
0.1725829541683197,
0.41308099031448364,
0.019954778254032135,
-0.1353873610496521,
0.02715594321489334,
0.27741551399230957,
-0.0780213251709938
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
Answer:
|
(A)
| 209
|
ToxCast
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
|
[
0.5164015889167786,
0.046148695051670074,
-0.4023565948009491,
-0.04378984868526459,
0.14399905502796173,
0.05472633242607117,
-0.0036972053349018097,
-0.057688988745212555,
-0.1447318196296692,
0.28733769059181213,
0.12080491334199905,
-0.36044612526893616,
0.08363319933414459,
-0.13113008439540863,
0.2101949155330658,
0.2566080093383789,
0.1652681529521942,
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0.07453101128339767,
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0.002201750874519348,
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0.269477516412735,
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0.2715287506580353,
-0.07818593084812164
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCN(CC)c1ccccc1
Answer:
|
(A)
| 202
|
ToxCast
|
CCN(CC)c1ccccc1
|
[
0.5295331478118896,
0.0462222620844841,
-0.28858429193496704,
0.44433826208114624,
0.08377975225448608,
-0.2594556212425232,
-0.14675907790660858,
-0.2305694967508316,
-0.07470498234033585,
0.12190668284893036,
-0.03340889513492584,
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-0.1763102114200592,
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0.16286638379096985,
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0.029681965708732605,
0.3254697322845459,
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0.04772436246275902,
0.00028236210346221924,
0.23479942977428436,
0.24663782119750977,
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0.19538798928260803,
0.18458278477191925,
0.007161810994148254,
0.35920247435569763,
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-0.06682741641998291,
0.04430164396762848,
0.3086108863353729,
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0.005246996879577637,
0.36887428164482117,
0.14757992327213287,
0.2088908553123474,
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0.20445553958415985,
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0.052350956946611404,
0.3072885274887085,
0.1466449797153473,
0.18845172226428986,
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0.1325564980506897,
0.2052505761384964,
0.28649967908859253,
0.045934442430734634,
0.2218601256608963,
0.499661386013031,
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0.04570387676358223,
0.1691301167011261,
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0.16368840634822845,
0.11285947263240814,
0.31943124532699585,
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0.010111823678016663,
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0.21672306954860687,
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0.19772030413150787,
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0.0124427555128932,
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0.16083379089832306,
0.04370274394750595,
0.15870815515518188,
0.09893013536930084,
0.10296841710805893,
0.19167424738407135,
0.10695873200893402,
0.00040352344512939453,
0.036242835223674774
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Clc1ccccc1Cl
Answer:
|
(A)
| 199
|
ToxCast
|
Clc1ccccc1Cl
|
[
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0.03956656903028488,
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0.17404718697071075,
-0.03189193084836006,
-0.12239934504032135,
-0.05146489292383194,
-0.13570041954517365,
0.07585780322551727,
0.21573887765407562,
-0.07454696297645569,
-0.31700271368026733,
-0.2854013442993164,
0.07795384526252747,
0.09230612218379974,
0.3334346413612366,
0.08015507459640503,
0.013624411076307297,
0.017176248133182526,
-0.1198643371462822,
0.1602064073085785,
0.008080979809165001,
-0.05536559596657753,
0.14166218042373657,
0.07197834551334381,
-0.03279787302017212,
0.08730967342853546,
-0.40131664276123047,
-0.22981134057044983,
-0.09638600051403046,
-0.06709636002779007,
0.19589871168136597,
-0.10217314213514328,
0.290667325258255,
-0.2216431200504303,
0.4489680230617523,
0.19371813535690308,
0.08037548512220383,
0.20784401893615723,
0.04945845156908035,
-0.16462372243404388,
0.5185191631317139,
-0.34941062331199646,
0.07176384329795837,
0.290152370929718,
0.17922423779964447,
-0.1947435736656189,
0.1563584804534912,
-0.09007059782743454,
0.20658761262893677,
0.10504122823476791,
-0.13593445718288422,
-0.0033585578203201294,
-0.11268538236618042,
0.027736913412809372,
-0.01789555698633194,
-0.11785614490509033,
-0.03301629424095154,
-0.14269813895225525,
0.16167479753494263,
0.08515050262212753,
0.24373432993888855,
-0.043876200914382935,
0.04521587863564491,
-0.07680171728134155,
-0.0892292931675911,
-0.10684077441692352,
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0.10323013365268707,
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0.11261484026908875,
0.27171745896339417,
-0.1375335454940796,
0.2660832405090332,
0.035750992596149445,
0.03606349229812622,
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0.3020029067993164,
-0.03935039043426514,
0.048481009900569916,
-0.35440337657928467,
0.42986276745796204,
0.023365937173366547,
-0.12598693370819092,
-0.05028176307678223,
0.27539700269699097,
0.11501391232013702,
0.07447695732116699,
0.07704013586044312,
0.13063906133174896,
0.010787535458803177,
-0.2030414342880249,
-0.33192315697669983,
-0.13555938005447388,
-0.3923929035663605,
-0.0509125292301178,
-0.11862359941005707,
-0.0006192140281200409,
-0.1609421819448471,
0.23645219206809998,
0.25346869230270386,
-0.042307160794734955,
-0.1893690526485443,
0.39427489042282104,
-0.2707532048225403,
-0.33340001106262207,
0.12370214611291885,
0.22190770506858826,
0.434670627117157,
0.13727888464927673,
-0.04520577937364578,
-0.1641499251127243,
-0.20418676733970642,
-0.012005021795630455,
0.2623554468154907,
-0.17400714755058289,
0.051835376769304276,
0.015961386263370514,
0.04562589153647423,
-0.032734766602516174,
0.0006130989640951157,
0.16823334991931915,
-0.16441656649112701,
-0.09233597666025162,
0.05633015185594559,
-0.047858886420726776,
0.18057379126548767,
-0.24632345139980316
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=[N+]([O-])c1ccccc1
Answer:
|
(A)
| 205
|
ToxCast
|
O=[N+]([O-])c1ccccc1
|
[
0.47181713581085205,
-0.01430366188287735,
-0.18959680199623108,
0.31712785363197327,
-0.10948534309864044,
-0.10823570936918259,
-0.16248933970928192,
-0.09064602106809616,
-0.15821829438209534,
0.10961134731769562,
0.29939597845077515,
-0.23020847141742706,
-0.1608608365058899,
-0.027772262692451477,
-0.05513898655772209,
0.2813462018966675,
-0.06250990927219391,
-0.19542337954044342,
0.16020789742469788,
-0.053127020597457886,
0.24994024634361267,
-0.3644539713859558,
0.003837959375232458,
0.2321840524673462,
0.16658613085746765,
-0.17380870878696442,
0.20284168422222137,
-0.38408297300338745,
-0.11294298619031906,
0.08992420881986618,
-0.17638561129570007,
0.2507987320423126,
-0.38053804636001587,
0.01466621458530426,
0.12793844938278198,
0.18393990397453308,
0.2764520049095154,
-0.31980767846107483,
0.21385440230369568,
0.17092043161392212,
-0.2937646210193634,
0.2077385038137436,
-0.018863650038838387,
-0.08106805384159088,
-0.13507752120494843,
0.13584566116333008,
0.1740100383758545,
-0.0654372051358223,
-0.20048017799854279,
0.25649893283843994,
-0.1000988632440567,
-0.03070286475121975,
0.21391721069812775,
-0.14919428527355194,
0.0006104111671447754,
0.04511177912354469,
-0.009912848472595215,
-0.12433458864688873,
-0.12655535340309143,
0.006897960789501667,
-0.06110519915819168,
0.2000250369310379,
0.08966552466154099,
0.2780921757221222,
0.2610890567302704,
0.17543238401412964,
-0.29272010922431946,
0.017252305522561073,
0.08214615285396576,
-0.05438847839832306,
0.2729880213737488,
0.17809012532234192,
0.0738128125667572,
-0.03922637924551964,
0.14951929450035095,
-0.2275093048810959,
0.15772676467895508,
0.24698306620121002,
0.04932941496372223,
-0.09899421036243439,
-0.09096266329288483,
0.23134316504001617,
-0.015028130263090134,
-0.06056935712695122,
-0.015077836811542511,
0.3223542869091034,
0.0863049179315567,
0.08975273370742798,
0.11302544176578522,
0.06283615529537201,
0.05393394082784653,
0.06716135144233704,
-0.1129453182220459,
0.1409670114517212,
-0.21061190962791443,
-0.011607393622398376,
-0.20765095949172974,
-0.06846544146537781,
-0.040138326585292816,
0.0018499866127967834,
0.09461599588394165,
-0.0851808562874794,
-0.09852670878171921,
0.03683405742049217,
-0.5502605438232422,
0.17571371793746948,
0.0027538109570741653,
0.2929098904132843,
0.105295330286026,
0.19920767843723297,
0.01206739991903305,
0.22355012595653534,
0.03938602656126022,
0.0072209713980555534,
0.0019853413105010986,
-0.039493463933467865,
-0.4034373164176941,
0.543262243270874,
-0.18216682970523834,
0.14542816579341888,
0.2020522505044937,
0.12885086238384247,
-0.138780876994133,
0.16428102552890778,
0.12416995316743851,
0.1266133189201355,
0.032831691205501556,
-0.16023100912570953
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cccc([N+](=O)[O-])c1
Answer:
|
(A)
| 208
|
ToxCast
|
Cc1cccc([N+](=O)[O-])c1
|
[
0.4126112461090088,
-0.12067797780036926,
-0.22476589679718018,
0.23323243856430054,
0.07847675681114197,
-0.2989814281463623,
-0.11398626863956451,
-0.10479909926652908,
-0.2194080650806427,
0.6083459854125977,
0.11920522153377533,
-0.4148499071598053,
-0.1487937718629837,
-0.1284434199333191,
0.028250645846128464,
0.3035704493522644,
-0.2673165500164032,
0.10361403226852417,
0.11091329157352448,
-0.03519204258918762,
0.07865086942911148,
-0.31384214758872986,
0.02145199105143547,
0.2510267198085785,
0.1507445126771927,
-0.39787155389785767,
0.11842401325702667,
-0.1462262123823166,
-0.19354233145713806,
0.0549914613366127,
-0.40776750445365906,
0.35721540451049805,
-0.4562422037124634,
0.09709963202476501,
0.21205778419971466,
0.12040571868419647,
0.1423494964838028,
-0.1004190668463707,
0.22495248913764954,
0.31449541449546814,
-0.365307480096817,
0.05285732448101044,
0.20231427252292633,
-0.24510587751865387,
-0.1906626969575882,
0.3441363275051117,
0.23973894119262695,
-0.07265961170196533,
-0.21722310781478882,
0.26372742652893066,
-0.017534732818603516,
-0.0917508602142334,
0.1413583755493164,
0.014393508434295654,
-0.024161292240023613,
0.18826226890087128,
-0.0300179123878479,
0.055294156074523926,
-0.2877553105354309,
-0.09757708013057709,
0.0008155182003974915,
0.2272646129131317,
-0.09795130789279938,
0.18325656652450562,
0.2671177387237549,
0.28186267614364624,
-0.08534599840641022,
-0.05642865598201752,
0.14381469786167145,
-0.24729695916175842,
-0.12472832202911377,
0.054272785782814026,
0.03279036283493042,
-0.13366542756557465,
0.20966298878192902,
-0.3076633810997009,
0.19112199544906616,
0.16369350254535675,
0.1809236705303192,
0.2638271749019623,
-0.24225164949893951,
0.17325042188167572,
-0.16125665605068207,
-0.34326887130737305,
0.21268580853939056,
0.40840283036231995,
0.18825912475585938,
0.19956748187541962,
0.4257950186729431,
0.15631523728370667,
0.13575199246406555,
-0.11601372808218002,
-0.1385740488767624,
0.2038850039243698,
-0.23407074809074402,
0.021574407815933228,
-0.16176123917102814,
0.29886797070503235,
-0.15945053100585938,
0.3354439437389374,
0.029790382832288742,
-0.03945641592144966,
-0.07669542729854584,
0.07065553963184357,
-0.3840782344341278,
-0.14662356674671173,
0.060969024896621704,
0.24640816450119019,
0.0680713802576065,
0.26039451360702515,
0.00822150707244873,
0.10341369360685349,
-0.05604685842990875,
-0.12816517055034637,
0.09501072019338608,
-0.26355698704719543,
-0.4659787118434906,
0.5414960384368896,
-0.08987182378768921,
0.12798188626766205,
0.09096138179302216,
0.207982137799263,
0.059324875473976135,
0.13390600681304932,
0.16185486316680908,
0.1444309800863266,
0.04250553250312805,
-0.1590202897787094
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
Answer:
|
(B)
| 213
|
ToxCast
|
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
|
[
0.39622634649276733,
0.10497633367776871,
-0.39919257164001465,
0.01958022266626358,
0.019954798743128777,
-0.512502908706665,
0.0019069425761699677,
-0.1576128751039505,
-0.11978842318058014,
0.5718132257461548,
-0.03942939639091492,
-0.3748570680618286,
-0.24883311986923218,
0.0007665678858757019,
0.07828661799430847,
0.022106844931840897,
0.019522272050380707,
0.10958652198314667,
0.3120877146720886,
-0.047956064343452454,
-0.03627782315015793,
-0.3364836275577545,
-0.0488801933825016,
0.024686116725206375,
0.03421507030725479,
-0.24394559860229492,
0.13813820481300354,
0.0010384470224380493,
-0.19850698113441467,
-0.005022041499614716,
-0.1665983498096466,
0.2765839993953705,
-0.37122195959091187,
0.20660516619682312,
0.026592817157506943,
0.08988599479198456,
0.07081840187311172,
-0.05735646188259125,
0.26787760853767395,
0.2149265557527542,
-0.23818708956241608,
0.4852033853530884,
-0.08176521956920624,
0.06351453065872192,
-0.2852081060409546,
0.05346047505736351,
0.049267739057540894,
-0.19208863377571106,
-0.25909531116485596,
0.15182843804359436,
-0.027085140347480774,
-0.19121907651424408,
0.07101397216320038,
-0.008560879155993462,
-0.03541628643870354,
-0.12185680866241455,
0.045322030782699585,
0.18960519134998322,
-0.11310343444347382,
0.12366705387830734,
0.03468586876988411,
0.1263471245765686,
-0.07591986656188965,
0.02857036329805851,
0.3425696790218353,
0.07533197849988937,
0.04340653866529465,
0.04404710978269577,
0.27334994077682495,
-0.29777365922927856,
-0.036595143377780914,
0.21461619436740875,
-0.060217201709747314,
0.08344633877277374,
0.1323801726102829,
-0.16476793587207794,
0.48097774386405945,
0.2804257869720459,
0.13262401521205902,
-0.04351111873984337,
-0.20601166784763336,
0.567874550819397,
-0.05716755986213684,
-0.1370408684015274,
0.15665259957313538,
0.3275696933269501,
0.2279416024684906,
0.11424215137958527,
0.14229707419872284,
0.34885191917419434,
0.2754477560520172,
-0.03397250175476074,
-0.19039005041122437,
0.2047562450170517,
-0.3444683849811554,
-0.13938620686531067,
-0.3139055371284485,
-0.07712854444980621,
-0.34846848249435425,
0.0096670463681221,
0.03477735444903374,
-0.0033193565905094147,
-0.07497343420982361,
0.25852376222610474,
-0.46425461769104004,
0.10916465520858765,
0.03793370723724365,
0.42864125967025757,
-0.11251185834407806,
-0.05171094834804535,
0.1506633162498474,
-0.016801439225673676,
0.004021370783448219,
-0.02230078913271427,
0.09129483252763748,
-0.020289462059736252,
-0.5712038278579712,
0.4792713224887848,
0.023865489289164543,
0.017645835876464844,
0.04315204173326492,
0.09655321389436722,
0.058860160410404205,
0.11124782264232635,
0.11286768317222595,
0.08214474469423294,
-0.003939598798751831,
-0.11579152196645737
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)c1cccc(C(C)C)c1
Answer:
|
(A)
| 209
|
ToxCast
|
CC(C)c1cccc(C(C)C)c1
|
[
0.3996000587940216,
-0.12612126767635345,
-0.17635837197303772,
0.2576427459716797,
-0.07674729824066162,
-0.3375825881958008,
0.16440649330615997,
-0.12127192318439484,
0.05355748534202576,
0.32820627093315125,
0.0014127567410469055,
-0.1301371306180954,
-0.22336283326148987,
-0.21757593750953674,
-0.10735104978084564,
0.05586283653974533,
0.18031045794487,
-0.13546277582645416,
0.29481202363967896,
-0.4452022314071655,
0.14169302582740784,
-0.03415053337812424,
-0.04990950971841812,
0.18548616766929626,
0.313535213470459,
-0.13192898035049438,
0.1183997094631195,
-0.2127080112695694,
-0.32960793375968933,
-0.19418564438819885,
-0.04313868656754494,
0.39264169335365295,
-0.15344759821891785,
0.03725146874785423,
-0.16362126171588898,
-0.09859449416399002,
0.2358568012714386,
0.031183484941720963,
0.2777112126350403,
0.28679147362709045,
-0.3039301633834839,
0.22315973043441772,
-0.2725856602191925,
-0.06715404987335205,
-0.15405607223510742,
0.2975725829601288,
0.09769684076309204,
0.2531302273273468,
0.2044164538383484,
0.25886231660842896,
0.23344063758850098,
0.018674369901418686,
0.02573399245738983,
-0.008834807202219963,
-0.27747276425361633,
0.30247268080711365,
-0.026868298649787903,
-0.12328848242759705,
-0.00406414270401001,
0.1805288940668106,
0.20684418082237244,
0.061193082481622696,
-0.027613312005996704,
0.2936873733997345,
-0.0933557003736496,
-0.10284994542598724,
-0.12771116197109222,
-0.02299240604043007,
0.2095608413219452,
0.3329663872718811,
0.08111551403999329,
0.011144256219267845,
0.04162260890007019,
0.16911400854587555,
0.047364093363285065,
-0.22609616816043854,
-0.07010236382484436,
0.23292958736419678,
0.21327294409275055,
0.2667895555496216,
-0.08723142743110657,
-0.14357149600982666,
0.06626829504966736,
0.02995293028652668,
0.1645979881286621,
0.3306797444820404,
0.10258433222770691,
0.0409526452422142,
0.2871832549571991,
0.09288708120584488,
-0.05656949803233147,
-0.5156437158584595,
-0.3847633898258209,
-0.17876951396465302,
-0.3255051374435425,
0.11592495441436768,
-0.1283596307039261,
0.2397603839635849,
-0.09024913609027863,
0.352857381105423,
0.03224550187587738,
-0.09382284432649612,
0.20947030186653137,
0.11054771393537521,
0.02809053659439087,
-0.02250903844833374,
0.033253271132707596,
0.43798571825027466,
0.4051479697227478,
0.25407636165618896,
-0.03216037526726723,
0.024399157613515854,
0.06315538287162781,
0.0461556613445282,
0.00011080875992774963,
-0.06236078217625618,
0.004594664089381695,
-0.1623857617378235,
-0.05228738486766815,
0.09797413647174835,
0.2676188051700592,
0.1685098260641098,
0.008610804565250874,
-0.08426958322525024,
0.13032488524913788,
0.07416243106126785,
-0.04635270684957504,
-0.16944675147533417
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
Answer:
|
(A)
| 234
|
ToxCast
|
O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
|
[
0.31409430503845215,
-0.050529927015304565,
-0.29907840490341187,
0.23275932669639587,
-0.10713084042072296,
-0.4558432102203369,
-0.3580546975135803,
-0.13262945413589478,
-0.47564876079559326,
0.39288604259490967,
0.3273695707321167,
0.011635232716798782,
0.07258182764053345,
-0.057498425245285034,
-0.2432510256767273,
0.1482129842042923,
0.04498516395688057,
0.08688364923000336,
0.29715776443481445,
-0.0019610822200775146,
-0.007135752588510513,
0.15357959270477295,
0.14446759223937988,
-0.2448844611644745,
0.43304410576820374,
-0.9618524312973022,
-0.032547786831855774,
0.3256039321422577,
-0.4426182210445404,
0.14527982473373413,
0.0298105850815773,
-0.0055298879742622375,
-0.5513775944709778,
-0.061750710010528564,
0.053511373698711395,
-0.2506071627140045,
0.22437381744384766,
0.4842929542064667,
-0.02054651640355587,
-0.4193350374698639,
-0.2927881181240082,
0.24364785850048065,
0.10831253230571747,
0.005618289113044739,
-0.03007441945374012,
-0.22759419679641724,
-0.026411540806293488,
0.36372166872024536,
-0.2276454120874405,
-0.024225756525993347,
-0.3595965802669525,
0.0758543312549591,
0.16703523695468903,
0.159501850605011,
-0.19120727479457855,
0.12784427404403687,
0.10013905167579651,
0.13354183733463287,
0.24231883883476257,
-0.12903960049152374,
0.3304741680622101,
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0.18441995978355408,
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0.21472685039043427,
0.022068172693252563,
0.0005565248429775238,
0.30121153593063354,
0.3691396117210388,
-0.01350829005241394,
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0.14820054173469543,
-0.569861888885498,
0.07270214706659317,
-0.5572036504745483,
0.04158778488636017,
-0.3223491907119751,
-0.07531820237636566,
0.004000921733677387,
-0.005576692521572113,
0.028438188135623932,
0.4334307014942169,
0.06068584695458412,
0.010128102265298367,
0.3967297673225403,
0.034211479127407074,
0.003236636519432068,
0.34018707275390625,
-0.14334963262081146,
-0.22126270830631256,
-0.08350364863872528,
-0.0006600022315979004,
0.21283654868602753,
0.10919924080371857,
-0.28474798798561096,
-0.42767533659935,
-0.35168787837028503,
0.08060083538293839,
-0.38869306445121765,
-0.3266558051109314,
-0.006797775626182556,
-0.06800853461027145,
0.05101684853434563,
-0.21741850674152374,
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0.10960492491722107,
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0.2816907465457916,
0.3252180814743042,
0.20869660377502441,
-0.10857193171977997,
0.06922710686922073,
-0.15100274980068207,
0.32113295793533325,
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-0.27544504404067993,
0.09468771517276764,
0.22278544306755066,
-0.05261459946632385,
-0.062031492590904236,
-0.16662009060382843,
0.010130226612091064,
-0.1952170580625534,
-0.0418914370238781,
0.14824172854423523,
-0.057482413947582245,
-0.05738573521375656,
-0.217547208070755
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCNc1nc(N)nc(Cl)n1
Answer:
|
(A)
| 206
|
ToxCast
|
CCNc1nc(N)nc(Cl)n1
|
[
0.2930717468261719,
0.0888349637389183,
-0.13004571199417114,
-0.16127276420593262,
-0.27914345264434814,
-0.3104715645313263,
-0.06691671907901764,
-0.04069005325436592,
0.011116787791252136,
0.2800990343093872,
0.27473878860473633,
-0.2637181580066681,
-0.2522522211074829,
0.1118534505367279,
0.552412748336792,
-0.08841707557439804,
0.22397811710834503,
0.4900630712509155,
0.27281898260116577,
-0.37723714113235474,
-0.08290286362171173,
0.003972597420215607,
-0.23511835932731628,
0.22373387217521667,
0.002401106059551239,
-0.5451585650444031,
0.44375044107437134,
-0.10065771639347076,
-0.3573966324329376,
0.07718805223703384,
0.1297692358493805,
-0.002697579562664032,
-0.3957960605621338,
0.17565543949604034,
-0.004493437707424164,
0.25095605850219727,
0.09443557262420654,
0.19918671250343323,
-0.11286797374486923,
0.048785123974084854,
-0.38171690702438354,
0.5035244822502136,
0.08760903775691986,
0.04259467124938965,
-0.18796303868293762,
0.19045871496200562,
-0.2195298969745636,
-0.19112521409988403,
-0.4902787208557129,
0.007131695747375488,
0.143660306930542,
0.044709764420986176,
0.21913385391235352,
-0.05782752484083176,
-0.0029247626662254333,
0.07782173156738281,
-0.3272022306919098,
0.19304382801055908,
-0.1707792431116104,
0.023031774908304214,
-0.14667269587516785,
-0.08242630958557129,
0.3581489622592926,
-0.04897335544228554,
0.20239758491516113,
-0.3169406056404114,
0.44317758083343506,
-0.13201788067817688,
0.05914243683218956,
0.7026897668838501,
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0.32370293140411377,
-0.530305027961731,
0.3756900131702423,
0.19946227967739105,
0.1342560201883316,
0.08254368603229523,
0.3239842653274536,
-0.10805030167102814,
0.35154980421066284,
0.14034180343151093,
0.28648900985717773,
-0.1374642550945282,
-0.01030352246016264,
0.009804598987102509,
0.2129048854112625,
0.3866461515426636,
-0.40500786900520325,
0.272546648979187,
0.5205389261245728,
0.09917432069778442,
-0.30060505867004395,
-0.04435808211565018,
0.15600520372390747,
-0.23287509381771088,
-0.2782127857208252,
-0.350321888923645,
-0.1596503108739853,
-0.13795995712280273,
0.2449236512184143,
0.14438071846961975,
0.13199123740196228,
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0.17059987783432007,
-0.4027405381202698,
-0.15717750787734985,
-0.2229836881160736,
0.26905587315559387,
0.2207314521074295,
0.12482050806283951,
0.3006022870540619,
-0.006328552961349487,
0.27478617429733276,
-0.390908420085907,
-0.339544415473938,
-0.11368608474731445,
-0.09894023090600967,
0.2840535640716553,
-0.3710218667984009,
-0.4707781672477722,
-0.40956124663352966,
0.31952759623527527,
0.27394309639930725,
-0.04901430383324623,
0.34833481907844543,
0.16379830241203308,
-0.10298008471727371,
-0.07846438884735107
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
Answer:
|
(B)
| 219
|
ToxCast
|
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
|
[
0.36942195892333984,
0.07969624549150467,
-0.3229905366897583,
0.029506027698516846,
0.05947289243340492,
-0.2485436350107193,
-0.40695494413375854,
-0.26503080129623413,
-0.47602128982543945,
0.5270695686340332,
0.3630900979042053,
-0.19893468916416168,
-0.21219095587730408,
-0.2968509793281555,
0.04531409218907356,
-0.07978257536888123,
-0.24876081943511963,
0.2325509786605835,
0.1354859620332718,
-0.03872987627983093,
0.14505356550216675,
0.10586463660001755,
0.35971179604530334,
-0.135189026594162,
0.5154044032096863,
-0.7499886155128479,
0.12946821749210358,
0.13329017162322998,
-0.2848329246044159,
0.08587779849767685,
-0.06704092025756836,
0.2958343029022217,
-0.44356948137283325,
-0.03236432373523712,
0.27070701122283936,
-0.2611900568008423,
0.22664663195610046,
0.1658330261707306,
0.07399939000606537,
-0.27801501750946045,
-0.36942511796951294,
-0.1980997771024704,
-0.34322649240493774,
0.057114310562610626,
0.3770836889743805,
-0.26901957392692566,
-0.525761604309082,
0.39334240555763245,
-0.2590721845626831,
-0.03320232033729553,
-0.4169159531593323,
-0.035763099789619446,
0.46224600076675415,
-0.04690404236316681,
-0.13623635470867157,
0.1379895955324173,
-0.1671878695487976,
0.11764008551836014,
0.11734821647405624,
-0.12217805534601212,
-0.136008620262146,
0.02316238358616829,
0.22256028652191162,
-0.12333361059427261,
-0.07893221080303192,
0.11353779584169388,
0.09188178926706314,
0.18920554220676422,
0.11640600860118866,
-0.36461782455444336,
-0.09028656035661697,
0.01984485425055027,
-0.5852453708648682,
0.0984894335269928,
0.006025899201631546,
-0.3672410249710083,
-0.14324088394641876,
0.31699591875076294,
0.1014263927936554,
0.18435272574424744,
0.1973860263824463,
-0.1503770649433136,
-0.4930691123008728,
0.10118094086647034,
0.2983912527561188,
0.20104624330997467,
0.04755750298500061,
-0.08337122946977615,
-0.13418255746364594,
0.07998892664909363,
-0.3516595661640167,
-0.2839663028717041,
0.08290272206068039,
0.1539948284626007,
-0.06940555572509766,
-0.1901576668024063,
-0.3928239345550537,
0.10502539575099945,
-0.33450427651405334,
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0.24016450345516205,
-0.11348330974578857,
0.1481332927942276,
0.034266870468854904,
0.14587987959384918,
-0.12150342762470245,
-0.07540662586688995,
0.4060134291648865,
0.10517316311597824,
0.4559493362903595,
0.025445252656936646,
-0.10740974545478821,
-0.1256003975868225,
-0.1510244756937027,
-0.3827946186065674,
-0.08807344734668732,
0.1883758306503296,
0.2145320326089859,
-0.1417848914861679,
-0.13992926478385925,
-0.13481895625591278,
0.1118253767490387,
0.29150182008743286,
0.02501622401177883,
-0.15202289819717407,
-0.011089734733104706,
-0.18112459778785706,
-0.6142615079879761
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
Answer:
|
(A)
| 228
|
ToxCast
|
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
|
[
0.2902853190898895,
0.06263918429613113,
-0.03739466518163681,
0.014121875166893005,
-0.18726053833961487,
-0.1159852147102356,
0.17087164521217346,
0.1613103151321411,
-0.2364225536584854,
0.5292041897773743,
-0.026325777173042297,
-0.10045625269412994,
-0.044663868844509125,
-0.18438155949115753,
0.025716442614793777,
-0.1935763657093048,
0.3068254292011261,
-0.16620449721813202,
0.29240214824676514,
-0.3207463324069977,
-0.026375459507107735,
0.19266876578330994,
-0.14441873133182526,
0.14253100752830505,
-0.11774105578660965,
-0.4563191533088684,
0.2870703935623169,
-0.19964762032032013,
-0.19964861869812012,
-0.018941573798656464,
0.181889146566391,
-0.13001078367233276,
-0.26635584235191345,
0.07275775074958801,
0.07975496351718903,
0.44338732957839966,
0.01900787651538849,
0.4266642928123474,
0.2223905622959137,
-0.17105036973953247,
-0.4914364814758301,
0.6320146322250366,
-0.08375450223684311,
0.4021065831184387,
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0.14536644518375397,
0.023824289441108704,
-0.12649717926979065,
0.12104324996471405,
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-0.3436705768108368,
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0.08046703785657883,
0.06982003152370453,
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0.04765841364860535,
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0.06995300948619843,
0.08275553584098816,
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0.22395706176757812,
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0.16004231572151184,
-0.14176008105278015,
-0.21435748040676117,
-0.03187856078147888,
-0.27284279465675354,
0.09693093597888947,
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0.25094497203826904,
0.3146064579486847,
0.05229176580905914,
0.2116696834564209,
0.22828251123428345,
-0.12279631197452545,
-0.08477737009525299,
0.11326420307159424,
0.2915935516357422,
0.1684432327747345,
0.028150586411356926,
0.021447908133268356,
0.010557614266872406,
0.4818243682384491,
0.48734650015830994,
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0.2876342236995697,
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0.12009231746196747,
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0.055755529552698135,
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-0.12727469205856323,
0.23353716731071472,
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0.02664158120751381,
-0.002808883786201477,
0.37229567766189575,
0.2645000219345093,
0.22367873787879944,
-0.42879441380500793,
0.23825842142105103,
-0.33584871888160706,
-0.013882676139473915,
-0.1379828155040741,
-0.1273363083600998,
-0.1451084464788437,
0.18982988595962524,
-0.16809508204460144,
-0.3945632576942444,
-0.2640121579170227,
0.1595650315284729,
-0.13226507604122162,
-0.0806150957942009,
0.02592712640762329,
0.018012214452028275,
-0.04162624478340149,
0.1623789370059967
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C1OC(=O)C2C3C=CC(C3)C12
Answer:
|
(A)
| 215
|
ToxCast
|
O=C1OC(=O)C2C3C=CC(C3)C12
|
[
0.23852790892124176,
-0.015824630856513977,
-0.45753127336502075,
0.13462266325950623,
-0.02197308838367462,
-0.21820299327373505,
0.10550671815872192,
0.23987849056720734,
0.26361870765686035,
0.13035552203655243,
0.45412927865982056,
-0.01955905556678772,
-0.2616923153400421,
-0.4381452798843384,
0.04690885543823242,
-0.10869003087282181,
0.013185687363147736,
-0.35991349816322327,
0.10062561929225922,
-0.6923270225524902,
-0.010149527341127396,
-0.06576404720544815,
-0.2253594696521759,
0.05595282465219498,
0.036935992538928986,
-0.692473292350769,
0.2709418535232544,
-0.2895619869232178,
-0.27644315361976624,
-0.17537036538124084,
-0.3704889714717865,
-0.12825745344161987,
-0.3053464889526367,
0.03751392662525177,
-0.03899708390235901,
-0.05712877959012985,
0.9156907200813293,
0.17502054572105408,
-0.05105353146791458,
0.04836253821849823,
-0.19632919132709503,
0.012598445639014244,
-0.06526688486337662,
-0.1351766437292099,
-0.07573901116847992,
-0.150710791349411,
-0.04275563359260559,
0.17113721370697021,
0.013114296831190586,
0.24018217623233795,
0.13499949872493744,
0.10718688368797302,
0.22837722301483154,
0.2677624523639679,
-0.06699451804161072,
0.05450062081217766,
-0.09735511243343353,
0.04048478603363037,
-0.31637123227119446,
0.06925611943006516,
-0.003630608320236206,
-0.14123255014419556,
-0.2366008162498474,
-0.026590976864099503,
0.20511358976364136,
-0.07996279001235962,
-0.3826885521411896,
0.07372650504112244,
0.005062807351350784,
0.005675099790096283,
0.16053105890750885,
-0.2309829145669937,
-0.44201889634132385,
-0.243360698223114,
-0.0030361488461494446,
-0.17569325864315033,
0.20483696460723877,
0.49154096841812134,
-0.1528371423482895,
0.20007683336734772,
0.19676624238491058,
-0.2635836601257324,
0.17026545107364655,
-0.09647168219089508,
0.09765169024467468,
0.23434960842132568,
0.048157356679439545,
-0.1074671819806099,
-0.06804484128952026,
0.33296552300453186,
-0.08390119671821594,
-0.103696309030056,
-0.03895086050033569,
0.15729689598083496,
-0.6382197141647339,
0.07640659809112549,
-0.21280604600906372,
0.18972492218017578,
0.15911611914634705,
0.30292636156082153,
0.23576554656028748,
-0.1449306756258011,
0.08107263594865799,
0.3102629780769348,
-0.2345302551984787,
0.02328355982899666,
-0.3138604760169983,
0.06461427360773087,
0.4218074083328247,
0.01675182580947876,
0.0103401318192482,
0.07980617135763168,
-0.007963459938764572,
0.1761542409658432,
0.20810920000076294,
0.03128679469227791,
-0.20705491304397583,
-0.013711310923099518,
-0.249810129404068,
-0.5007497668266296,
0.011794750578701496,
0.23907418549060822,
0.24389612674713135,
0.17183613777160645,
-0.06766638159751892,
0.06262142956256866,
0.05824965611100197,
-0.23458217084407806
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
Answer:
|
(A)
| 264
|
ToxCast
|
CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C
|
[
0.3929503262042999,
0.23095309734344482,
0.031258516013622284,
0.19899363815784454,
0.1120249480009079,
-0.3623049259185791,
-0.4948277771472931,
-0.08474715054035187,
-0.5914419293403625,
0.4262891411781311,
0.27116188406944275,
-0.19567236304283142,
-0.014093011617660522,
-0.04751381278038025,
0.00014321133494377136,
-0.1703816056251526,
-0.3810808062553406,
0.14269453287124634,
0.4396563768386841,
0.02501101791858673,
0.2815152406692505,
-0.2702924907207489,
-0.14858824014663696,
0.1642979383468628,
0.4064629375934601,
-0.6111989617347717,
0.013925015926361084,
-0.010413067415356636,
-0.1103789210319519,
0.21522152423858643,
-0.36288607120513916,
-0.02841564267873764,
-0.1506337970495224,
-0.2841792404651642,
-0.0153651162981987,
0.02458610013127327,
0.2588351368904114,
0.25195616483688354,
0.03483779728412628,
-0.30122101306915283,
-0.1893598735332489,
0.327266663312912,
0.14412283897399902,
-0.061490654945373535,
0.21240006387233734,
0.05445900559425354,
-0.29951396584510803,
0.1577683985233307,
-0.13286460936069489,
0.046549275517463684,
-0.3995348811149597,
-0.14328685402870178,
0.0454559251666069,
0.007132094353437424,
-0.11014114320278168,
0.14281673729419708,
-0.02694125473499298,
0.27078139781951904,
-0.10168089717626572,
-0.2956739664077759,
-0.21612873673439026,
-0.23790700733661652,
0.25983330607414246,
-0.3172938823699951,
0.16609187424182892,
0.32001328468322754,
-0.10106568783521652,
0.16733941435813904,
0.2497182935476303,
-0.1799643635749817,
0.024401139467954636,
0.017503848299384117,
-0.5340280532836914,
0.14275451004505157,
-0.27413684129714966,
0.0032013356685638428,
0.026501502841711044,
-0.11945255100727081,
-0.2247564196586609,
-0.039128247648477554,
0.23104533553123474,
0.3276924192905426,
0.008908115327358246,
-0.3398386538028717,
0.03903169557452202,
-0.12128912657499313,
0.27911168336868286,
-0.2393125742673874,
0.16500994563102722,
-0.11307071894407272,
-0.12038365006446838,
-0.24397511780261993,
0.17811702191829681,
0.354511022567749,
-0.09334547817707062,
-0.12468039989471436,
-0.09389419853687286,
-0.10003181546926498,
-0.6573827862739563,
-0.10745137929916382,
0.11050522327423096,
-0.32343047857284546,
0.14441819489002228,
-0.20420129597187042,
0.15348897874355316,
0.37376585602760315,
-0.06540993601083755,
0.2605370581150055,
0.36177346110343933,
0.3205500841140747,
-0.13722562789916992,
0.11527210474014282,
-0.03448469936847687,
0.09411220252513885,
-0.3064587116241455,
0.05874373018741608,
0.04652265086770058,
0.15870679914951324,
-0.2664221227169037,
-0.1749979704618454,
-0.09269746392965317,
0.025196656584739685,
0.2237740159034729,
-0.12712876498699188,
0.02147810161113739,
-0.1202811673283577,
0.05836230516433716,
-0.3848647475242615
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1c2ccccc2c(C)c2c1ccc1ccccc12
Answer:
|
(A)
| 212
|
ToxCast
|
Cc1c2ccccc2c(C)c2c1ccc1ccccc12
|
[
0.3553929328918457,
-0.03844238445162773,
-0.3546840250492096,
0.3760407567024231,
0.33376115560531616,
0.05511191487312317,
0.20479130744934082,
0.06197803467512131,
-0.3058093786239624,
0.1477557271718979,
0.13983246684074402,
-0.2370428889989853,
-0.35320496559143066,
-0.016573462635278702,
-0.211823970079422,
0.29541468620300293,
0.1740979254245758,
-0.15662463009357452,
0.2254185676574707,
-0.12553471326828003,
0.24137979745864868,
0.015203245915472507,
-0.15499381721019745,
-0.043492939323186874,
0.20058974623680115,
0.011417120695114136,
-0.0026850663125514984,
-0.2522239685058594,
-0.125327005982399,
-0.07119661569595337,
0.0458005890250206,
-0.06424016505479813,
-0.11449022591114044,
-0.07847336679697037,
-0.08118537068367004,
0.07025595009326935,
0.28078341484069824,
0.2242409884929657,
0.140888512134552,
0.1149921864271164,
-0.29509037733078003,
0.2721734046936035,
-0.06577929854393005,
-0.18886180222034454,
-0.03828165680170059,
0.04903465509414673,
-0.39001670479774475,
-0.06483335047960281,
0.30146193504333496,
0.21726515889167786,
0.30424362421035767,
0.208147794008255,
0.2676585912704468,
-0.06681583821773529,
0.0184742771089077,
0.2593042850494385,
-0.418312668800354,
-0.017645085230469704,
-0.06909216195344925,
-0.1531810313463211,
0.2427084743976593,
0.12260082364082336,
0.11324070394039154,
-0.12695547938346863,
0.1134192943572998,
0.0017769429832696915,
0.11844892054796219,
0.41897672414779663,
0.29168227314949036,
0.20650134980678558,
0.08004432916641235,
0.12360142171382904,
-0.059485822916030884,
-0.0009202882647514343,
0.05279926210641861,
-0.3107181191444397,
0.23370304703712463,
0.331221342086792,
0.16281253099441528,
0.1796751767396927,
-0.16989760100841522,
0.17757683992385864,
0.001981765031814575,
-0.11518851667642593,
-0.010134823620319366,
0.0873582735657692,
0.12546932697296143,
-0.1247185692191124,
-0.3208853006362915,
-0.0070061287842690945,
0.21258854866027832,
-0.4588722586631775,
-0.2765166461467743,
0.08762358129024506,
-0.3456023633480072,
0.13978707790374756,
-0.38923701643943787,
-0.020664436742663383,
-0.2325427234172821,
0.35795965790748596,
0.282193124294281,
-0.12847433984279633,
0.39969149231910706,
0.29079973697662354,
0.04471820592880249,
-0.14150390028953552,
-0.08303406834602356,
0.4752899706363678,
0.48695361614227295,
0.3563116192817688,
-0.08777226507663727,
0.03900986537337303,
-0.06458018720149994,
0.10673373192548752,
0.01847004145383835,
-0.008390935137867928,
0.08626016229391098,
-0.01623939722776413,
-0.031526751816272736,
-0.07633723318576813,
0.18898330628871918,
0.3863559365272522,
0.12901805341243744,
0.08228720724582672,
0.047631047666072845,
-0.12894198298454285,
0.1354769468307495,
-0.20764915645122528
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
Answer:
|
(B)
| 222
|
ToxCast
|
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
|
[
0.26032739877700806,
-0.07608719915151596,
-0.07652740925550461,
0.09762926399707794,
0.10049077868461609,
-0.12548866868019104,
-0.1447150558233261,
-0.0678369477391243,
0.06854251027107239,
0.23374512791633606,
0.08656616508960724,
-0.0745757520198822,
0.027710318565368652,
0.17248757183551788,
-0.03810405358672142,
-0.19017086923122406,
-0.23485025763511658,
0.21599940955638885,
-0.05833403766155243,
0.06776408851146698,
0.0009092092514038086,
0.4129551649093628,
-0.023208655416965485,
-0.21824121475219727,
0.14752764999866486,
-0.5858056545257568,
-0.177487313747406,
0.300670325756073,
0.035874366760253906,
-0.028448358178138733,
0.06539707630872726,
0.2586078941822052,
-0.2580966651439667,
0.02511933073401451,
-0.010488294064998627,
-0.16320917010307312,
-0.004623875021934509,
-0.09919048100709915,
-0.02233204059302807,
-0.18764692544937134,
-0.5710256695747375,
0.0107259601354599,
-0.0018643103539943695,
0.3509085178375244,
0.19554217159748077,
-0.39013388752937317,
-0.13680940866470337,
0.02622435800731182,
-0.004229770973324776,
0.09186766296625137,
-0.031921617686748505,
0.07848535478115082,
0.47610026597976685,
0.08547551184892654,
0.09508384764194489,
-0.012724235653877258,
-0.41708919405937195,
0.3804803490638733,
-0.028784997761249542,
-0.09092520922422409,
0.106113962829113,
0.04481690004467964,
-0.2331136167049408,
-0.07350903004407883,
0.2621716856956482,
-0.06933894008398056,
0.18746250867843628,
0.34430521726608276,
0.32728108763694763,
0.09923876821994781,
-0.10011118650436401,
0.39459657669067383,
-0.17881222069263458,
0.26436251401901245,
0.15143626928329468,
-0.3336125612258911,
-0.16784924268722534,
-0.005337640643119812,
0.08814116567373276,
0.06481911242008209,
0.10679726302623749,
0.24870899319648743,
-0.6717836856842041,
0.22435812652111053,
0.21162676811218262,
0.2872241735458374,
0.09480226784944534,
-0.03453032672405243,
-0.21086201071739197,
-0.15451626479625702,
0.003377079963684082,
-0.488374263048172,
-0.29132527112960815,
0.06112836301326752,
-0.3143875300884247,
-0.4664842486381531,
-0.2861793637275696,
0.13085663318634033,
-0.26163342595100403,
0.06212873011827469,
0.26592129468917847,
-0.017595086246728897,
-0.12013780325651169,
0.28556615114212036,
-0.23612910509109497,
-0.25426027178764343,
-0.16243556141853333,
0.013178825378417969,
0.22797362506389618,
0.06053289771080017,
-0.12280388921499252,
0.05950791761279106,
-0.29114848375320435,
0.08508017659187317,
-0.10460871458053589,
-0.1804882287979126,
-0.035170212388038635,
0.005613155663013458,
-0.3214385509490967,
-0.11319132894277573,
-0.06266852468252182,
0.03774423897266388,
0.026511067524552345,
-0.08347392082214355,
-0.1664118766784668,
-0.18990638852119446,
0.18288502097129822,
-0.027215473353862762
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: c1ccc2ncccc2c1
Answer:
|
(A)
| 202
|
ToxCast
|
c1ccc2ncccc2c1
|
[
0.36712807416915894,
-0.13090506196022034,
-0.18661391735076904,
0.15716570615768433,
0.11918066442012787,
-0.3730236291885376,
-0.10784250497817993,
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0.05979244410991669,
0.14964598417282104,
0.07964134216308594,
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0.07126568257808685,
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0.013370830565690994,
0.22221724689006805,
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0.2529180943965912,
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0.21645700931549072,
0.2979988753795624,
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0.2957402765750885,
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0.21682098507881165,
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0.05037442222237587,
0.3679972290992737,
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0.21974661946296692,
0.06485679745674133,
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0.31917697191238403,
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0.0632503554224968,
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0.1224670559167862,
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0.08751636743545532,
0.1671973466873169,
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0.015474571846425533,
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0.05272885039448738,
0.2543478310108185,
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0.006701722741127014,
-0.06544342637062073,
0.3426838219165802,
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0.08149951696395874,
0.0027954429388046265,
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-0.039488159120082855,
0.44583797454833984,
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0.008398206904530525,
0.18445049226284027,
0.37114274501800537,
0.036436229944229126,
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0.14373734593391418,
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-0.04205602779984474,
0.05608348920941353,
-0.14410793781280518,
0.07442061603069305,
0.054721899330616,
-0.23559117317199707,
0.23391546308994293,
-0.07178612053394318,
0.19961604475975037,
0.13347451388835907,
0.13917744159698486,
-0.0006810426712036133,
0.16077935695648193,
0.14469248056411743,
-0.3998105525970459
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
Answer:
|
(A)
| 213
|
ToxCast
|
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
|
[
0.1050596833229065,
0.5604344010353088,
0.21878057718276978,
0.17802780866622925,
-0.10478006303310394,
-0.47067990899086,
0.18865273892879486,
-0.4985252618789673,
-0.38409316539764404,
0.0600832998752594,
0.07784438878297806,
0.09579271078109741,
0.16271814703941345,
-0.08173002302646637,
0.2291307896375656,
0.13256120681762695,
-0.39195719361305237,
0.378954142332077,
-0.01094210147857666,
0.25283384323120117,
-0.4120878279209137,
0.24374142289161682,
0.1348726600408554,
-0.17412951588630676,
0.16141347587108612,
-0.41218194365501404,
0.19301429390907288,
-0.0373220220208168,
-0.16816160082817078,
-0.2443774938583374,
0.3238527178764343,
0.09425538033246994,
-0.13964736461639404,
0.44431498646736145,
0.008164435625076294,
0.07189185917377472,
-0.16822172701358795,
0.13405603170394897,
0.4276353418827057,
-0.2856059968471527,
-0.38822418451309204,
0.3193884491920471,
-0.0647592544555664,
0.4986411929130554,
-0.5833034515380859,
-0.09674397110939026,
-0.32002416253089905,
0.11915524303913116,
0.017552098259329796,
0.20884305238723755,
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-0.1658785045146942,
0.020020276308059692,
0.045128025114536285,
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0.22133006155490875,
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0.0932038351893425,
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0.019503463059663773,
0.2673981785774231,
0.010729320347309113,
0.18693773448467255,
0.00048746727406978607,
0.22186391055583954,
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0.4183529019355774,
0.1371345967054367,
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0.3645142614841461,
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0.15361082553863525,
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0.15903933346271515,
0.30237531661987305,
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0.10470552742481232,
0.43106579780578613,
0.08578377962112427,
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0.17658178508281708,
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0.6390535831451416,
0.180658221244812,
0.28550103306770325,
0.21833959221839905,
0.5695105195045471,
-0.2751298248767853,
0.07056409120559692,
0.014312680810689926,
-0.6482923626899719,
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-0.004491044208407402,
-0.27757278084754944,
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0.013366760686039925,
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0.07270562648773193,
0.37758147716522217,
0.13490326702594757,
0.21153470873832703,
0.31341010332107544,
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0.2525956630706787,
-0.18182280659675598,
-0.1775595247745514,
0.45771369338035583,
0.04961518943309784,
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0.02251625433564186,
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0.026045821607112885,
0.23991072177886963,
-0.39723148941993713,
-0.15233741700649261,
-0.06342898309230804,
-0.2629616856575012,
-0.35314953327178955,
0.04137515276670456,
0.355715274810791,
0.12008922547101974,
-0.08452009409666061,
-0.05085480213165283,
-0.05859730392694473,
0.0940188616514206,
-0.3206884264945984
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
Answer:
|
(B)
| 214
|
ToxCast
|
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
|
[
0.3066547214984894,
0.5666496753692627,
0.13179907202720642,
0.31041863560676575,
-0.2478814721107483,
-0.4834092855453491,
0.1413397341966629,
-0.20191314816474915,
-0.23707860708236694,
0.06352440267801285,
-0.060273557901382446,
0.2694723606109619,
-0.42893558740615845,
-0.10208413749933243,
0.13512270152568817,
0.2565132975578308,
-0.3046899735927582,
0.13948218524456024,
0.3273736536502838,
0.3922056555747986,
0.16657021641731262,
0.4449719488620758,
0.1898757964372635,
-0.19251373410224915,
0.21761846542358398,
-0.3984154462814331,
0.25185737013816833,
0.025470921769738197,
-0.13012373447418213,
-0.22607898712158203,
0.12501686811447144,
0.17227581143379211,
-0.16024143993854523,
0.30292561650276184,
0.2609548270702362,
0.04319025203585625,
-0.056258395314216614,
0.356587678194046,
0.13717231154441833,
0.23977689445018768,
-0.3163543939590454,
0.37967991828918457,
-0.09143634885549545,
0.41467875242233276,
-0.4061216115951538,
-0.08983258903026581,
-0.08536241203546524,
0.2346622347831726,
-0.4992033839225769,
0.19285252690315247,
-0.06751050055027008,
0.012967400252819061,
0.046710722148418427,
0.017378710210323334,
-0.32307228446006775,
0.275959849357605,
-0.3368595242500305,
0.052397556602954865,
-0.21660372614860535,
0.11300618946552277,
0.5717554688453674,
0.0583423487842083,
-0.0032701194286346436,
-0.09472986310720444,
0.24874630570411682,
-0.24572806060314178,
0.21207624673843384,
0.195783331990242,
-0.07077105343341827,
0.4539298713207245,
-0.2269628494977951,
0.17565643787384033,
-0.9156268239021301,
0.03419884666800499,
0.21234352886676788,
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0.17954039573669434,
0.23832499980926514,
0.201790913939476,
0.018719619140028954,
-0.14390335977077484,
0.05200126767158508,
-0.31721997261047363,
0.3944757282733917,
0.07220357656478882,
0.591784656047821,
-0.07917489856481552,
0.36631718277931213,
-0.2347324639558792,
0.01645083725452423,
-0.1203889548778534,
-0.5344977378845215,
0.10085979104042053,
-0.0021695345640182495,
-0.25146806240081787,
-0.29013991355895996,
-0.5170624256134033,
0.0470670610666275,
-0.29289302229881287,
0.13836528360843658,
0.2857627272605896,
0.12478014081716537,
0.034678712487220764,
0.2605612576007843,
-0.2826766073703766,
0.02202703431248665,
-0.4727526903152466,
-0.21702080965042114,
0.1887815296649933,
-0.14421135187149048,
-0.5636461973190308,
-0.01738814264535904,
-0.3446572721004486,
-0.17313726246356964,
0.17388734221458435,
-0.5933774709701538,
-0.43992745876312256,
-0.05708535015583038,
-0.23933127522468567,
-0.47766560316085815,
0.17634600400924683,
0.42645686864852905,
0.19629071652889252,
-0.08347795158624649,
0.33167412877082825,
0.18184691667556763,
0.07122663408517838,
-0.36250340938568115
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1
Answer:
|
(A)
| 222
|
ToxCast
|
CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1
|
[
0.250935822725296,
0.028893709182739258,
-0.012695565819740295,
-0.09046868979930878,
0.32493332028388977,
0.046640872955322266,
-0.12153919041156769,
0.27548372745513916,
-0.17430883646011353,
0.594178318977356,
0.1063697412610054,
0.04430745169520378,
-0.056946322321891785,
0.21890704333782196,
0.20704127848148346,
0.32379651069641113,
0.25069451332092285,
-0.14153097569942474,
0.17260228097438812,
-0.4228063225746155,
0.17558100819587708,
0.30650821328163147,
0.48478806018829346,
-0.1810692548751831,
-0.2263525426387787,
-0.41104692220687866,
-0.08625189960002899,
-0.01924053207039833,
0.22045311331748962,
-0.13737939298152924,
-0.15614928305149078,
0.2547685503959656,
-0.5017374157905579,
-0.11417262256145477,
0.11256826668977737,
0.0017037764191627502,
0.2612643837928772,
0.1707519292831421,
0.19974568486213684,
0.039132047444581985,
-0.513961911201477,
0.4214578866958618,
-0.049984198063611984,
0.3420422673225403,
0.477255642414093,
-0.10618855059146881,
-0.17543892562389374,
-0.4156665503978729,
-0.27297520637512207,
-0.15941302478313446,
0.1951475739479065,
0.11066596210002899,
0.057579271495342255,
0.4262099862098694,
-0.15447716414928436,
-0.056758880615234375,
-0.08761762082576752,
0.10149753093719482,
0.10892326384782791,
-0.14271856844425201,
0.44182088971138,
-0.3371007740497589,
0.6683368682861328,
0.14378151297569275,
0.23912101984024048,
-0.13627564907073975,
0.4090324938297272,
-0.10005944222211838,
0.2494744211435318,
0.15369611978530884,
0.071007639169693,
0.47465458512306213,
-0.6919940114021301,
0.1537724733352661,
-0.19042938947677612,
0.20685289800167084,
0.08018194139003754,
0.3719133734703064,
0.10003737360239029,
0.16618432104587555,
0.48011505603790283,
0.0664454773068428,
0.11011157929897308,
0.3420541286468506,
0.16208508610725403,
0.30327171087265015,
0.2813721299171448,
0.04808157682418823,
-0.15719732642173767,
-0.08302001655101776,
0.1452384740114212,
-0.4719562530517578,
0.11230573058128357,
0.2128884643316269,
-0.042363643646240234,
-0.18106740713119507,
-0.46154049038887024,
0.19556079804897308,
-0.01278955489397049,
-0.06187388673424721,
0.6410658359527588,
0.011435309424996376,
0.20411202311515808,
-0.15020622313022614,
-0.3808993399143219,
-0.08382438123226166,
-0.18259957432746887,
0.04696597158908844,
0.18936322629451752,
0.19996371865272522,
-0.17725561559200287,
-0.0520368367433548,
-0.2708292603492737,
0.023657038807868958,
0.2075776606798172,
0.0435299426317215,
-0.43879154324531555,
0.3272954225540161,
-0.0017264431808143854,
-0.050158679485321045,
0.03823573514819145,
-0.24258887767791748,
0.39047884941101074,
0.2130926102399826,
0.06289631873369217,
0.22196534276008606,
-0.0818958505988121,
0.0921650379896164
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.[Na+]
Answer:
|
(A)
| 247
|
ToxCast
|
O=C([O-])c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.[Na+]
|
[
0.12204550206661224,
-0.17290234565734863,
0.20562803745269775,
-0.06138211488723755,
-0.22526952624320984,
-0.19595001637935638,
0.01555207371711731,
-0.023719238117337227,
-0.13742728531360626,
0.08297186344861984,
0.1015174388885498,
0.04604088142514229,
0.1860075294971466,
-0.029803432524204254,
0.2788354158401489,
0.1357845813035965,
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0.08603350818157196,
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0.247065007686615,
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0.2782755494117737,
0.10861131548881531,
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-0.1576816588640213,
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-0.004217468202114105,
-0.024357587099075317,
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-0.11795525252819061,
-0.09836935997009277,
0.10140827298164368,
0.6002197861671448,
0.05462734401226044,
-0.02333236299455166,
-0.5522624850273132,
0.34142422676086426,
0.06066013500094414,
0.15941576659679413,
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0.12940016388893127,
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0.17105355858802795,
0.31837135553359985,
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-0.26789215207099915,
0.20887979865074158,
-0.12620079517364502,
-0.3735013008117676,
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0.15323270857334137,
0.1051008552312851,
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-0.00876772403717041,
0.17067226767539978,
0.024398528039455414,
-0.2433534413576126
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
Answer:
|
(A)
| 231
|
ToxCast
|
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
|
[
0.15995091199874878,
-0.03370683640241623,
-0.03533787280321121,
-0.11332350969314575,
0.015089740976691246,
-0.2331724762916565,
0.14969828724861145,
-0.0016969293355941772,
-0.24702632427215576,
-0.06501646339893341,
0.30411452054977417,
0.19869185984134674,
0.07191425561904907,
-0.11007145047187805,
-0.14201359450817108,
0.15702468156814575,
0.13610272109508514,
0.1194869875907898,
-0.050058916211128235,
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0.18063703179359436,
-0.05256163328886032,
0.03581222519278526,
0.1946876049041748,
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0.1282542496919632,
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0.3595058023929596,
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0.051619768142700195,
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0.13107727468013763,
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0.09883540123701096,
0.1149732917547226,
0.22124114632606506,
0.242172971367836,
0.2034340500831604,
0.2524566948413849,
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0.016012020409107208,
0.009391561150550842,
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0.40869900584220886,
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0.10096684843301773,
0.11271107941865921,
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0.31425318121910095,
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0.44967153668403625,
0.010535851120948792,
-0.20586195588111877,
0.2609565556049347,
0.32339730858802795,
-0.06729860603809357
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: C=CCc1ccc2c(c1)OCO2
Answer:
|
(A)
| 207
|
ToxCast
|
C=CCc1ccc2c(c1)OCO2
|
[
0.5491768717765808,
0.12785330414772034,
-0.09620837867259979,
0.14466756582260132,
0.19354774057865143,
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-0.08512362837791443,
-0.13951779901981354,
-0.38802528381347656,
0.02380797266960144,
-0.3542068600654602,
0.10102872550487518,
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0.15975980460643768,
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0.07409564405679703,
0.03442744165658951,
-0.30295684933662415,
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-0.22945231199264526,
0.17807401716709137,
0.10992541909217834,
-0.01835338957607746,
0.2464955449104309,
0.3921996057033539,
0.25257542729377747,
0.020597483962774277
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
Answer:
|
(A)
| 231
|
ToxCast
|
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl
|
[
0.19543859362602234,
0.12055625766515732,
-0.5847870707511902,
0.3246411383152008,
-0.3529250919818878,
0.015331819653511047,
0.3767954409122467,
-0.13302232325077057,
-0.18049955368041992,
0.5133037567138672,
-0.38125473260879517,
0.2996845543384552,
0.15018126368522644,
-0.13324834406375885,
-0.23803496360778809,
0.03341412544250488,
0.005498319864273071,
0.3435191214084625,
0.42463839054107666,
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-0.15355446934700012,
-0.07154562324285507,
-0.09817725419998169,
-0.3078788220882416,
-0.09893187135457993,
-0.8859390020370483,
0.2118438333272934,
-0.5403695106506348,
-0.055547233670949936,
-0.06743834912776947,
0.09307130426168442,
0.24809056520462036,
-0.43525874614715576,
0.6259932518005371,
-0.394296258687973,
0.08242155611515045,
0.16489645838737488,
0.45434024930000305,
0.3142475187778473,
0.02195316180586815,
-0.27606070041656494,
0.4310058057308197,
-0.22318392992019653,
-0.06962546706199646,
0.2571069896221161,
-0.11551649868488312,
-0.38916686177253723,
0.023798033595085144,
-0.28382015228271484,
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0.624110996723175,
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0.1636539250612259,
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0.2204609215259552,
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0.3233088552951813,
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0.21541494131088257,
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0.1938926875591278,
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0.4265664517879486,
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0.18840470910072327,
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0.19269372522830963,
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0.28378674387931824,
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0.202575221657753,
0.20993682742118835,
0.07200919091701508,
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0.08059486001729965,
0.11860032379627228,
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0.4758565425872803,
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0.32655996084213257,
-0.42229515314102173,
0.22030265629291534,
-0.11476565897464752,
0.2455955594778061,
0.18469002842903137,
-0.2837942838668823,
0.04362404718995094,
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0.11009369045495987,
-0.634955883026123,
0.20880664885044098,
0.4166400134563446,
0.2181585431098938,
-0.316691130399704,
0.22999483346939087,
-0.020697928965091705,
-0.32547056674957275,
0.14321668446063995
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCSC(=O)N(CC)C1CCCCC1
Answer:
|
(A)
| 207
|
ToxCast
|
CCSC(=O)N(CC)C1CCCCC1
|
[
0.49114781618118286,
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0.15003088116645813,
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-0.10758362710475922,
-0.27418839931488037,
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0.3812156915664673,
0.18357612192630768,
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0.12189508229494095,
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-0.03162764757871628,
0.11985667049884796,
0.2845420837402344,
0.14412499964237213,
-0.05169963464140892,
-0.18925338983535767,
0.0990377739071846,
-0.19835165143013,
-0.20959864556789398,
-0.07946696877479553,
-0.23566429316997528,
0.1396033614873886,
-0.07044409215450287,
-0.14708134531974792,
0.18469476699829102,
-0.4020806550979614,
0.09899614006280899,
0.18600156903266907,
-0.4018552303314209,
-0.10046566277742386,
-0.30261820554733276,
0.2089328169822693,
0.2659779489040375,
0.46977150440216064,
-0.11817029118537903,
0.11426027119159698,
-0.26385965943336487,
-0.5756282210350037,
-0.13395214080810547,
-0.07289442420005798,
-0.2098931521177292,
-0.04048982262611389,
-0.0752488225698471,
0.029942050576210022,
0.10667726397514343,
0.3774963617324829,
0.218598872423172,
0.18474751710891724,
0.2988332509994507,
0.05663076788187027,
0.24981534481048584,
0.07335299998521805
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Answer:
|
(A)
| 231
|
ToxCast
|
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
|
[
0.21910825371742249,
0.14436793327331543,
-0.570572018623352,
0.31764230132102966,
-0.3628882169723511,
0.021088749170303345,
0.35252779722213745,
-0.14879988133907318,
-0.1776483803987503,
0.5132203102111816,
-0.3701559901237488,
0.29739534854888916,
0.17235147953033447,
-0.11551935970783234,
-0.22899985313415527,
0.06014106422662735,
0.026976842433214188,
0.34845641255378723,
0.4340345859527588,
-0.3088735342025757,
-0.1503489911556244,
-0.061890944838523865,
-0.056555651128292084,
-0.29584383964538574,
-0.08331163972616196,
-0.8983612060546875,
0.2169697880744934,
-0.5602694153785706,
-0.07053885608911514,
-0.050825659185647964,
0.11257048696279526,
0.24521809816360474,
-0.4699689745903015,
0.6095918416976929,
-0.4015001356601715,
0.11404773592948914,
0.1681324988603592,
0.4453565776348114,
0.29724642634391785,
0.029048427939414978,
-0.2590823471546173,
0.4279991686344147,
-0.2448885142803192,
-0.04441939294338226,
0.23872584104537964,
-0.13955076038837433,
-0.40433672070503235,
0.012688864022493362,
-0.2807031273841858,
-0.03568717837333679,
-0.23662742972373962,
-0.6002962589263916,
0.6413507461547852,
-0.4617917239665985,
-0.0976862907409668,
0.1342405378818512,
-0.253498375415802,
0.1983087807893753,
-0.5721808671951294,
0.32298094034194946,
-0.20423763990402222,
-0.3264794945716858,
-0.7303016185760498,
-0.31398913264274597,
-0.13150228559970856,
-0.5416843295097351,
0.19734570384025574,
-0.048474036157131195,
0.1869756430387497,
-0.16203641891479492,
-0.3037232756614685,
0.4421809911727905,
-0.1778116077184677,
0.20529599487781525,
-0.04529121518135071,
0.029550716280937195,
-0.1361064314842224,
0.17560042440891266,
-0.5951381325721741,
0.05877228081226349,
-0.38259363174438477,
0.2716909646987915,
0.1507498025894165,
-0.20508834719657898,
-0.16092152893543243,
-0.019012004137039185,
0.27437111735343933,
0.018467014655470848,
0.1925073117017746,
0.18041570484638214,
0.07394298166036606,
-0.5305835604667664,
-0.40108898282051086,
-0.034828461706638336,
-0.7542958855628967,
-0.23668363690376282,
-0.7706072330474854,
0.014794559217989445,
-0.4571826756000519,
0.4486653804779053,
-0.18123987317085266,
-0.15651804208755493,
0.08387011289596558,
0.12770536541938782,
-0.27561336755752563,
0.1589963436126709,
0.4824146330356598,
0.501242995262146,
0.21326422691345215,
0.34686318039894104,
-0.4080994725227356,
0.20823121070861816,
-0.12112881243228912,
0.25356432795524597,
0.157293438911438,
-0.2676168382167816,
0.027782347053289413,
-0.07588809728622437,
0.10859115421772003,
-0.650150716304779,
0.22175446152687073,
0.3808939754962921,
0.2130277305841446,
-0.2947782576084137,
0.24997128546237946,
-0.029725834727287292,
-0.34387022256851196,
0.15091687440872192
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: NC1CCCCC1
Answer:
|
(A)
| 198
|
ToxCast
|
NC1CCCCC1
|
[
0.31135979294776917,
-0.05667483061552048,
-0.4756929278373718,
0.2867680788040161,
-0.005779203027486801,
-0.3666093349456787,
0.07669299095869064,
-0.15983830392360687,
0.054905474185943604,
0.31384873390197754,
0.2155742198228836,
-0.26952946186065674,
-0.1275329738855362,
-0.3061926066875458,
0.16167832911014557,
-0.1241748109459877,
-0.04331730678677559,
0.03962773084640503,
0.44985127449035645,
-0.43528661131858826,
0.2911362946033478,
-0.08931764215230942,
-0.019562046974897385,
0.14047744870185852,
-0.054648809134960175,
-0.27808672189712524,
0.05941435322165489,
-0.4008704125881195,
-0.07355273514986038,
0.14543956518173218,
-0.039115846157073975,
0.19220507144927979,
-0.25257328152656555,
-0.18822559714317322,
0.05613959580659866,
0.044089946895837784,
0.37165510654449463,
0.11881851404905319,
0.1166098490357399,
0.29524552822113037,
-0.1757224202156067,
0.6710881590843201,
0.14608748257160187,
-0.09594438970088959,
-0.15081670880317688,
0.4126964211463928,
0.22195935249328613,
-0.14670801162719727,
-0.21583856642246246,
-0.31734132766723633,
-0.028735995292663574,
-0.0712181031703949,
0.09958107769489288,
0.0963628962635994,
-0.23787526786327362,
-0.01884012669324875,
-0.0535757839679718,
-0.31570735573768616,
0.003157995641231537,
0.11684686690568924,
0.2190779745578766,
-0.18132637441158295,
0.33777594566345215,
0.2688673138618469,
-0.22333018481731415,
-0.18504150211811066,
-0.09962286055088043,
-0.022268641740083694,
0.26097622513771057,
-0.0017336830496788025,
0.038403015583753586,
0.0018558986485004425,
-0.19555263221263885,
0.01797841303050518,
0.27345162630081177,
-0.2587618827819824,
0.17215654253959656,
0.39713501930236816,
0.06727814674377441,
0.1280025839805603,
-0.24379028379917145,
0.20496581494808197,
-0.1364104300737381,
-0.29634207487106323,
-0.06355191767215729,
0.01215197890996933,
0.1792735457420349,
-0.08654680103063583,
0.10711252689361572,
0.1134229302406311,
-0.13285309076309204,
-0.24298250675201416,
0.056554295122623444,
-0.1226443350315094,
-0.31946122646331787,
-0.15506601333618164,
-0.150669127702713,
0.21570385992527008,
-0.023226283490657806,
0.1525910645723343,
-0.01845720410346985,
-0.04072699323296547,
-0.11711665242910385,
0.13706648349761963,
-0.38911372423171997,
0.2513168156147003,
-0.08815890550613403,
-0.026405736804008484,
0.3889255225658417,
0.22094127535820007,
0.021551311016082764,
0.04542159289121628,
0.09977814555168152,
-0.19529157876968384,
-0.19194476306438446,
-0.050681110471487045,
0.009208162315189838,
0.06150752305984497,
-0.0941198542714119,
0.041167885065078735,
-0.03473770618438721,
0.13382644951343536,
0.005765839479863644,
0.15724879503250122,
0.10649938881397247,
0.2372492551803589,
0.08446440100669861,
0.046406716108322144
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: OC1CCCCC1
Answer:
|
(A)
| 198
|
ToxCast
|
OC1CCCCC1
|
[
0.24619030952453613,
-0.042998071759939194,
-0.21138209104537964,
0.35788995027542114,
0.0015686117112636566,
-0.11396098881959915,
0.1471477746963501,
-0.2825789749622345,
-0.0029148459434509277,
0.2205493152141571,
0.09566885977983475,
-0.19172661006450653,
0.06481815874576569,
-0.36326462030410767,
0.032704852521419525,
0.025035066530108452,
-0.0026615746319293976,
0.0008263289928436279,
0.06871195137500763,
-0.4058578610420227,
0.31215253472328186,
-0.13289007544517517,
-0.08786233514547348,
-0.0006355252116918564,
0.15139728784561157,
-0.29865989089012146,
0.12465910613536835,
-0.35573816299438477,
-0.08474235236644745,
0.08009617775678635,
-0.11694882810115814,
0.1988258957862854,
-0.08826679736375809,
-0.0705367922782898,
-0.20322179794311523,
0.028156761080026627,
0.26512303948402405,
0.026388488709926605,
0.2678292393684387,
0.2566664516925812,
-0.06470996141433716,
0.4243161678314209,
-0.005521690472960472,
-0.16203786432743073,
-0.022016890347003937,
0.33777040243148804,
-0.021451011300086975,
0.13896551728248596,
0.014059259556233883,
0.05982545018196106,
-0.014722280204296112,
0.05181123688817024,
0.015284359455108643,
0.11287164688110352,
-0.28287461400032043,
0.02154098078608513,
-0.001602262258529663,
-0.33950260281562805,
-0.02613706886768341,
-0.15321335196495056,
0.0994458869099617,
-0.05282001197338104,
0.22303736209869385,
0.2305741012096405,
-0.11234091222286224,
-0.31327617168426514,
-0.2533101439476013,
-0.2677342891693115,
0.2769365608692169,
0.11732974648475647,
-0.17766177654266357,
-0.2252427190542221,
-0.126433327794075,
0.19810843467712402,
0.1819799244403839,
-0.09364291280508041,
0.18100231885910034,
0.44373610615730286,
-0.061493728309869766,
-0.07876268029212952,
-0.12948425114154816,
0.19723516702651978,
-0.13304637372493744,
-0.11748088151216507,
0.07145138829946518,
-0.10126691311597824,
0.027877360582351685,
0.05353952944278717,
0.08140707015991211,
-0.026999525725841522,
-0.12196947634220123,
-0.19181957840919495,
-0.21374881267547607,
-0.25226423144340515,
-0.2565380930900574,
-0.19511756300926208,
-0.24816182255744934,
0.04725683853030205,
0.10753307491540909,
0.18463388085365295,
-0.15910300612449646,
-0.04593576118350029,
-0.20851340889930725,
0.2324022799730301,
-0.3365932106971741,
0.43919116258621216,
-0.05585680902004242,
0.05772092938423157,
0.40772247314453125,
0.34232595562934875,
-0.03229902312159538,
0.06014753878116608,
0.0793851763010025,
-0.19879528880119324,
-0.02765558660030365,
0.06674285233020782,
0.04120821878314018,
-0.014598675072193146,
-0.021200556308031082,
-0.1561228632926941,
-0.006540054455399513,
0.030582129955291748,
-0.042647480964660645,
0.12092722952365875,
0.1164531260728836,
0.03023826703429222,
0.15613025426864624,
-0.06535154581069946
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12
Answer:
|
(B)
| 235
|
ToxCast
|
CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12
|
[
0.27249082922935486,
-0.08245205879211426,
0.26352018117904663,
0.18514981865882874,
0.01388496719300747,
-0.2500229477882385,
0.03236570954322815,
0.34531262516975403,
-0.08063122630119324,
0.011908814311027527,
0.26583272218704224,
0.41270676255226135,
0.08784815669059753,
-0.24470357596874237,
-0.051128584891557693,
0.19261035323143005,
-0.20676887035369873,
-0.04286274313926697,
0.3461267352104187,
0.011472687125205994,
0.24040135741233826,
0.30374959111213684,
-0.17044812440872192,
0.11949313431978226,
0.20805224776268005,
-0.9307446479797363,
-0.37917813658714294,
-0.0906120091676712,
-0.21535629034042358,
0.3702402412891388,
-0.003117971122264862,
0.0685047134757042,
-0.32461169362068176,
-0.34608665108680725,
0.26379135251045227,
0.02521725371479988,
0.06082741171121597,
0.23130446672439575,
0.06746723502874374,
0.26556599140167236,
-0.6571019887924194,
0.32790058851242065,
0.08039915561676025,
0.0635000616312027,
-0.28229084610939026,
0.0970861166715622,
0.17162597179412842,
0.01951311156153679,
-0.4339086413383484,
0.09673229604959488,
-0.20136353373527527,
0.057245928794145584,
0.20757479965686798,
-0.21947187185287476,
-0.4315626323223114,
0.45731332898139954,
0.09111607074737549,
0.2723141014575958,
0.03979826718568802,
0.07127267122268677,
0.7659527063369751,
-0.013657679781317711,
0.10810136795043945,
0.06108482927083969,
0.0009949654340744019,
-0.16254957020282745,
-0.10511171817779541,
0.31201043725013733,
-0.0592995323240757,
0.08095842599868774,
0.013376273214817047,
0.08617916703224182,
-0.8573697805404663,
0.17413188517093658,
-0.23678386211395264,
-0.13272006809711456,
-0.20788344740867615,
0.258442223072052,
0.1658361852169037,
-0.4578384459018707,
-0.03807039558887482,
0.5789965391159058,
0.01795605942606926,
0.011278328485786915,
-0.2035738080739975,
-0.009842142462730408,
0.26424598693847656,
0.249495267868042,
-0.3836369812488556,
0.2565132975578308,
-0.26541075110435486,
-0.5488936901092529,
0.11240211129188538,
0.22564449906349182,
-0.4604596495628357,
-0.3315877318382263,
-0.4947112202644348,
0.2642679512500763,
-0.4099107086658478,
0.09006981551647186,
0.23822875320911407,
-0.29376789927482605,
-0.10992760211229324,
0.3332820534706116,
-0.06998386979103088,
0.012008335441350937,
-0.6495814323425293,
-0.18012812733650208,
0.26192498207092285,
0.1381174772977829,
-0.4769584834575653,
0.0788278579711914,
-0.49483445286750793,
-0.19932018220424652,
0.1740955114364624,
-0.5082473158836365,
-0.3774656653404236,
-0.22709250450134277,
-0.2947084903717041,
-0.39733150601387024,
0.15493124723434448,
-0.18304476141929626,
0.28617537021636963,
-0.48045581579208374,
-0.017002463340759277,
0.10702592134475708,
-0.1823614239692688,
-0.2961351275444031
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
Answer:
|
(B)
| 224
|
ToxCast
|
COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC
|
[
0.5986679792404175,
-0.23878270387649536,
-0.07489088177680969,
-0.3847965896129608,
0.20258605480194092,
-0.22296111285686493,
-0.20844563841819763,
0.06825677305459976,
-0.26892900466918945,
0.4188123345375061,
0.2375287413597107,
0.14179456233978271,
-0.02178753912448883,
-0.09259448200464249,
0.13445763289928436,
-0.0015327539294958115,
-0.28865617513656616,
0.24152421951293945,
0.12875008583068848,
0.04108995199203491,
-0.16856886446475983,
-0.04552954435348511,
-0.08427857607603073,
-0.21275269985198975,
-0.01663786917924881,
-0.7174711227416992,
-0.06327113509178162,
0.33968091011047363,
-0.11073576658964157,
0.13173776865005493,
0.40389764308929443,
0.28626173734664917,
-0.22219738364219666,
-0.0606561005115509,
0.13605369627475739,
-0.5897549390792847,
-0.11424906551837921,
0.0938512459397316,
0.20249271392822266,
-0.1907680332660675,
-0.6283261179924011,
0.520564615726471,
0.0797014832496643,
0.2654782235622406,
0.04825258255004883,
-0.13903945684432983,
-0.3057708144187927,
0.24687227606773376,
0.024892082437872887,
-0.12714572250843048,
-0.12190860509872437,
0.05211799219250679,
0.345734179019928,
0.2758875787258148,
-0.36693039536476135,
0.13682302832603455,
-0.4244837164878845,
0.34084466099739075,
0.09183713048696518,
-0.28657662868499756,
0.24454966187477112,
-0.28793349862098694,
0.3120535910129547,
-0.02150927484035492,
-0.2525480389595032,
0.2332158088684082,
-0.06580466032028198,
0.29953905940055847,
0.4489207863807678,
-0.28523823618888855,
-0.01697591505944729,
0.19561147689819336,
-0.4080842137336731,
0.19098375737667084,
0.013740096241235733,
-0.08420459926128387,
-0.3572967052459717,
0.04151591658592224,
-0.16429197788238525,
-0.2863925099372864,
0.2645184397697449,
0.15821588039398193,
-0.32141584157943726,
0.044266387820243835,
-0.11477893590927124,
-0.07344871014356613,
0.22522523999214172,
0.09612027555704117,
-0.05601537600159645,
0.07022535800933838,
0.10584598779678345,
-0.3376803398132324,
-0.2332819700241089,
0.0938451886177063,
-0.28711459040641785,
-0.5642703771591187,
-0.06282413750886917,
0.24563245475292206,
-0.23038753867149353,
-0.018100373446941376,
0.28863245248794556,
-0.15078388154506683,
-0.10213770717382431,
0.1683746874332428,
-0.03147616982460022,
0.0010922625660896301,
-0.21755439043045044,
0.06584052741527557,
0.4374927878379822,
0.4098418354988098,
0.004470832645893097,
0.3000720143318176,
-0.09789520502090454,
-0.016060903668403625,
-0.0832112580537796,
-0.14571550488471985,
0.011816396377980709,
0.3777427077293396,
-0.25809401273727417,
-0.25185737013816833,
0.09870543330907822,
0.36465984582901,
-0.19546985626220703,
-0.16554193198680878,
0.15669161081314087,
-0.3046070337295532,
-0.11376503854990005,
-0.36397552490234375
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
Answer:
|
(A)
| 213
|
ToxCast
|
N#C/N=C1\SCCN1Cc1ccc(Cl)nc1
|
[
0.2133796364068985,
0.1664925217628479,
-0.052189961075782776,
-0.14524418115615845,
-0.13589991629123688,
-0.5737135410308838,
0.23612315952777863,
-0.21596883237361908,
0.0844535380601883,
0.014189556241035461,
0.2876605987548828,
0.15211798250675201,
-0.35416126251220703,
0.20655368268489838,
0.3220362067222595,
0.21375925838947296,
-0.3242775797843933,
0.14712828397750854,
-0.026818156242370605,
0.29230964183807373,
0.2740374505519867,
-0.1541336625814438,
-0.1608559489250183,
-0.01263149082660675,
0.12446083128452301,
-0.33339616656303406,
0.3846983313560486,
-0.08085785806179047,
-0.38545578718185425,
-0.1524772346019745,
0.09889426082372665,
0.015500407665967941,
0.05700621008872986,
0.11118081212043762,
0.22258640825748444,
0.15861500799655914,
0.2196955680847168,
0.4249628484249115,
0.22269439697265625,
0.03809022158384323,
-0.5479735732078552,
0.29087772965431213,
-0.13672542572021484,
0.4544939398765564,
-0.27361488342285156,
-0.21605882048606873,
-0.2811216711997986,
-0.13016924262046814,
-0.24580131471157074,
0.12909650802612305,
0.003998570144176483,
0.11101073026657104,
0.14455214142799377,
0.04785250872373581,
0.02024799957871437,
-0.1332220882177353,
-0.020916670560836792,
-0.03426298499107361,
-0.1447659432888031,
-0.022374827414751053,
0.4438447952270508,
-0.2309378981590271,
-0.1997288465499878,
-0.47835803031921387,
0.235258549451828,
-0.04833132028579712,
0.28224873542785645,
0.014508104883134365,
0.18031947314739227,
0.38622885942459106,
-0.20701777935028076,
0.418380469083786,
-0.5057379007339478,
0.17966774106025696,
0.15850022435188293,
0.053683534264564514,
-0.04688706994056702,
0.39035916328430176,
-0.04170031100511551,
0.1388135850429535,
-0.37161535024642944,
0.14066161215305328,
-0.06356266140937805,
0.22887849807739258,
0.02423124760389328,
0.24898222088813782,
-0.2729721963405609,
0.22426022589206696,
-0.059012360870838165,
0.07242713868618011,
-0.002336498349905014,
-0.18649327754974365,
0.209920272231102,
0.17531323432922363,
-0.2348528504371643,
-0.5196105241775513,
-0.5956203937530518,
0.5376304388046265,
-0.3359413146972656,
-0.0887574553489685,
0.19788141548633575,
0.058866433799266815,
-0.010250456631183624,
0.027801387012004852,
-0.8642551898956299,
0.0348501019179821,
-0.057497840374708176,
0.21820616722106934,
0.1391955316066742,
0.005410820245742798,
-0.6560116410255432,
0.13240554928779602,
-0.2674967348575592,
-0.16327685117721558,
-0.12494753301143646,
-0.09328048676252365,
-0.6660268306732178,
0.1224474236369133,
-0.2647351324558258,
-0.6398677825927734,
-0.24725988507270813,
0.2641301155090332,
0.004076698794960976,
-0.037210613489151,
0.44366586208343506,
0.23105639219284058,
0.16840678453445435,
0.07872654497623444
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
Answer:
|
(A)
| 220
|
ToxCast
|
CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
|
[
0.23725849390029907,
0.1383073627948761,
-0.40774768590927124,
0.15665529668331146,
-0.0007746368646621704,
-0.3170006275177002,
-0.0812891349196434,
0.3404032588005066,
-0.1873445063829422,
0.4438287913799286,
0.089833103120327,
0.032385509461164474,
-0.1073833778500557,
-0.42191237211227417,
-0.212062805891037,
0.07625538110733032,
-0.2466118335723877,
0.029280049726366997,
0.27064549922943115,
-0.11159174889326096,
-0.23159226775169373,
0.4137416183948517,
-0.2821730673313141,
-0.43161022663116455,
0.5833737850189209,
-0.6472845673561096,
0.016413524746894836,
0.22354142367839813,
-0.08134070783853531,
-0.18453359603881836,
0.08626145869493484,
0.18633459508419037,
-0.07684212923049927,
0.3251582384109497,
-0.22359022498130798,
-0.34492039680480957,
-0.26721078157424927,
0.5836852192878723,
0.057338789105415344,
-0.1722894161939621,
-0.17178276181221008,
0.1726355105638504,
0.041864071041345596,
0.06592833250761032,
-0.011465308256447315,
0.19663062691688538,
-0.19247247278690338,
0.13368263840675354,
0.13338476419448853,
0.3829815089702606,
0.05374222993850708,
0.09329333901405334,
0.3391874432563782,
0.03253209963440895,
-0.2987465262413025,
0.28702512383461,
-0.5188826322555542,
0.17966710031032562,
-0.09664336591959,
-0.013380924239754677,
0.31652453541755676,
0.038775619119405746,
0.058685995638370514,
-0.21279335021972656,
-0.1900050789117813,
-0.05316672474145889,
0.061764828860759735,
-0.10238268226385117,
0.128434419631958,
-0.13237927854061127,
-0.02870083972811699,
0.09720124304294586,
-0.290789395570755,
-0.13396427035331726,
-0.030102267861366272,
-0.10221219807863235,
-0.3719106912612915,
0.31981122493743896,
0.09346449375152588,
0.04268703982234001,
0.007452100515365601,
-0.07551808655261993,
-0.2564023733139038,
0.11947380006313324,
0.2619784474372864,
0.3279862701892853,
0.21804900467395782,
0.01022356003522873,
-0.05096029117703438,
-0.06697762757539749,
0.0948294848203659,
-0.2240678071975708,
-0.20528440177440643,
-0.3597860336303711,
-0.11586251854896545,
-0.28653597831726074,
-0.3787562847137451,
-0.010220026597380638,
0.007974833250045776,
0.17264816164970398,
0.212357759475708,
-0.009045347571372986,
-0.040179625153541565,
0.10826105624437332,
0.04802657663822174,
-0.0883750393986702,
-0.3650190234184265,
0.4774048328399658,
0.5170412063598633,
0.34528493881225586,
0.055570848286151886,
0.18701311945915222,
-0.20107731223106384,
-0.26416879892349243,
-0.22794388234615326,
0.00463997945189476,
0.02915016934275627,
0.3096522390842438,
-0.17664118111133575,
0.059277310967445374,
0.30487605929374695,
0.019385293126106262,
0.012577125802636147,
0.023130567744374275,
0.18271802365779877,
0.17717580497264862,
0.07991540431976318,
0.02800833061337471
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
Answer:
|
(A)
| 227
|
ToxCast
|
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
|
[
0.4426783621311188,
0.28511250019073486,
-0.45985081791877747,
0.2525672912597656,
-0.031479302793741226,
-0.027117475867271423,
0.21626131236553192,
-0.056862011551856995,
0.007690355181694031,
0.0822841227054596,
-0.020727574825286865,
-0.2646128833293915,
-0.31551557779312134,
0.05905206501483917,
-0.13950888812541962,
0.09639469534158707,
0.05429364740848541,
0.27918460965156555,
0.49357306957244873,
-0.14269259572029114,
-0.15649455785751343,
0.09037719666957855,
0.023471947759389877,
-0.01547330617904663,
0.16464108228683472,
-0.23839828372001648,
0.2626184821128845,
-0.3462258577346802,
-0.38140764832496643,
-0.07657533884048462,
-0.12328670173883438,
0.13864105939865112,
-0.26823824644088745,
0.3307572603225708,
-0.05857345461845398,
0.30939674377441406,
0.5618236064910889,
0.25429314374923706,
0.1347379982471466,
0.0006763506680727005,
-0.03719532489776611,
0.36734992265701294,
0.053786810487508774,
0.07368994504213333,
0.11351671069860458,
-0.17287395894527435,
-0.15735264122486115,
0.008837458677589893,
-0.01685453951358795,
-0.0047935545444488525,
-0.015010952949523926,
0.17187415063381195,
0.6014816164970398,
0.14187580347061157,
-0.2934623062610626,
0.13420607149600983,
0.005439266562461853,
0.36822429299354553,
-0.5349169969558716,
0.1582171469926834,
-0.23046770691871643,
0.12174427509307861,
-0.0895608514547348,
-0.18503698706626892,
0.036389440298080444,
-0.23641060292720795,
0.08940797299146652,
0.333683580160141,
0.021479694172739983,
0.3832036256790161,
0.17094245553016663,
0.3067011535167694,
-0.27959737181663513,
0.1963595151901245,
0.05600927770137787,
0.17458553612232208,
-0.46623045206069946,
0.3126893639564514,
-0.36772891879081726,
-0.11970464885234833,
-0.34713810682296753,
0.4339219331741333,
0.07905988395214081,
0.00917594600468874,
-0.057654112577438354,
0.19339072704315186,
0.3023659884929657,
0.051501594483852386,
-0.11744970083236694,
0.2778959572315216,
0.042154304683208466,
-0.6783005595207214,
-0.3169344663619995,
0.04220364987850189,
-0.48537713289260864,
-0.28142669796943665,
-0.7135788202285767,
-0.10912355035543442,
-0.4425429701805115,
0.4786917269229889,
0.13569636642932892,
-0.07378911226987839,
0.07879699021577835,
0.3742629289627075,
-0.37422385811805725,
-0.21053579449653625,
0.26286402344703674,
0.3281552493572235,
0.12179390341043472,
0.22086605429649353,
-0.16976360976696014,
0.37837982177734375,
-0.009038823656737804,
0.1622251272201538,
0.3538024425506592,
-0.019370760768651962,
-0.49806174635887146,
0.17881426215171814,
0.25730642676353455,
-0.5941829681396484,
0.017499148845672607,
0.4360695779323578,
0.5888482332229614,
-0.10142333060503006,
0.28395652770996094,
0.06219576299190521,
0.008507370948791504,
-0.02251310646533966
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2
Answer:
|
(A)
| 237
|
ToxCast
|
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)cc1)[C@@H](O)C(C)(C)O2
|
[
0.6152635812759399,
0.11742817610502243,
0.017058037221431732,
-0.2863140404224396,
0.13731931149959564,
-0.27106210589408875,
-0.16719208657741547,
-0.2559145987033844,
-0.2873682379722595,
0.18019433319568634,
0.216501384973526,
-0.12366253137588501,
0.10176549851894379,
-0.2755591869354248,
0.061976246535778046,
0.13172180950641632,
0.0630800798535347,
-0.12566311657428741,
0.36360520124435425,
-0.2719634473323822,
-0.18275395035743713,
-0.011444641277194023,
0.18631823360919952,
-0.43382036685943604,
-0.03816380351781845,
-0.384481281042099,
-0.3743676245212555,
0.24471254646778107,
-0.2122390866279602,
0.13717275857925415,
0.13724693655967712,
0.29221832752227783,
-0.09415329247713089,
-0.10688360035419464,
0.07081515341997147,
-0.19430552423000336,
0.24542351067066193,
0.26452699303627014,
0.0941324457526207,
-0.10120099037885666,
-0.18847879767417908,
0.3127218782901764,
-0.13131435215473175,
0.18630480766296387,
0.18012195825576782,
-0.29137563705444336,
-0.2203703224658966,
-0.05713566392660141,
0.14333733916282654,
-0.16856561601161957,
-0.11959360539913177,
-0.15022195875644684,
-0.005173444747924805,
-0.09594172239303589,
-0.10579287260770798,
-0.2593501806259155,
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0.3302214741706848,
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0.2017975151538849,
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0.5645207166671753,
0.061579033732414246,
0.025943219661712646,
0.4268544912338257,
0.19467586278915405,
0.11266713589429855,
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0.24839231371879578,
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0.16597560048103333,
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0.0008484609425067902,
0.25354787707328796,
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0.05960197374224663,
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0.1789473295211792,
0.08427724987268448,
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0.1496482938528061,
0.309825599193573,
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0.2593240737915039,
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0.23481053113937378,
0.4243099093437195,
-0.10635524988174438,
0.1668354570865631,
0.20918342471122742,
0.04083888232707977,
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-0.13538259267807007,
0.14572003483772278,
0.3007603585720062,
0.2973577380180359,
0.032650068402290344,
0.15332823991775513,
-0.12217779457569122,
-0.09968845546245575,
0.15991467237472534,
0.1736108958721161,
0.03100067377090454,
0.20090827345848083,
-0.27753061056137085,
-0.33426398038864136,
0.1309560239315033,
0.0393495187163353,
0.0593707412481308,
-0.11294358968734741,
0.01861490309238434,
-0.009970240294933319,
-0.17817145586013794,
-0.5264456868171692
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
Answer:
|
(A)
| 226
|
ToxCast
|
Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
|
[
0.20668649673461914,
-0.03483142703771591,
-0.018527910113334656,
0.1201220229268074,
-0.1765591949224472,
-0.33312931656837463,
0.06950173527002335,
-0.020882640033960342,
-0.5254108905792236,
-0.06051117181777954,
-0.08953745663166046,
-0.07062547653913498,
-0.044944122433662415,
-0.10543670505285263,
-0.06958805024623871,
-0.2011972963809967,
0.25266847014427185,
-0.09406062960624695,
-0.06628116965293884,
-0.11966704577207565,
-0.03343202918767929,
0.1869754046201706,
0.050287213176488876,
0.349677711725235,
-0.15823742747306824,
-0.3011486232280731,
0.11704529821872711,
-0.05423559993505478,
-0.059658896178007126,
-0.1422571986913681,
0.06390388309955597,
0.19420021772384644,
-0.19037488102912903,
-0.08081580698490143,
-0.10506527125835419,
0.04132126644253731,
0.07577158510684967,
0.004183266311883926,
0.43703463673591614,
-0.11997067928314209,
-0.17290791869163513,
0.23907405138015747,
0.023942425847053528,
0.3156963586807251,
-0.18429917097091675,
0.0221656933426857,
0.11224287748336792,
-0.05196623504161835,
-0.42873919010162354,
0.30235427618026733,
0.04183472692966461,
0.17526982724666595,
-0.28525012731552124,
0.29213976860046387,
-0.09304876625537872,
0.18949377536773682,
-0.24673202633857727,
-0.11888361722230911,
0.05794123560190201,
-0.010990023612976074,
-0.025914892554283142,
0.05187886580824852,
0.2815759778022766,
0.13627681136131287,
0.0636344701051712,
0.09867940098047256,
0.16721737384796143,
0.06164807081222534,
-0.2658214867115021,
0.12250329554080963,
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0.16777284443378448,
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0.3232099413871765,
0.14796435832977295,
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0.006034787744283676,
-0.1518644541501999,
-0.33327874541282654,
0.24427884817123413,
-0.0025409311056137085,
0.116287000477314,
0.1619839370250702,
0.22696879506111145,
0.08462202548980713,
0.020703576505184174,
0.07641682028770447,
0.34963375329971313,
-0.12771528959274292,
-0.03892207145690918,
0.07963058352470398,
-0.011041402816772461,
-0.11993531882762909,
0.01837223581969738,
-0.2906343340873718,
-0.2708194851875305,
-0.46601343154907227,
0.18794070184230804,
-0.09054849296808243,
-0.3309362530708313,
0.13178828358650208,
-0.20899979770183563,
-0.04439046233892441,
0.21479731798171997,
-0.3664070963859558,
0.07500262558460236,
-0.5654114484786987,
0.40120190382003784,
0.5365732312202454,
0.11139020323753357,
-0.08158233761787415,
0.03364747762680054,
-0.1881374716758728,
-0.10268659144639969,
-0.053683631122112274,
-0.14356139302253723,
0.03322305530309677,
0.14049319922924042,
-0.09373313933610916,
-0.2755283713340759,
0.14919185638427734,
0.019790470600128174,
0.043634817004203796,
-0.047696541994810104,
0.0646870881319046,
-0.25997698307037354,
-0.06474863737821579,
0.23055371642112732
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12
Answer:
|
(A)
| 225
|
ToxCast
|
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12
|
[
0.10364070534706116,
0.12751853466033936,
-0.09919216483831406,
0.10630255192518234,
-0.13930045068264008,
-0.2797570824623108,
0.01549895852804184,
-0.22548013925552368,
-0.011841744184494019,
0.7907416224479675,
0.05254977196455002,
-0.3496464788913727,
-0.007006511092185974,
-0.21778370440006256,
0.23118652403354645,
0.08598322421312332,
0.058031968772411346,
0.24436141550540924,
-0.1986556500196457,
-0.01701226830482483,
-0.23101824522018433,
-0.008447019383311272,
-0.05924328789114952,
0.11852740496397018,
0.05044350028038025,
-0.5826463103294373,
0.394950807094574,
0.22445048391819,
-0.3310481607913971,
0.3259464502334595,
0.3271314203739166,
0.17536041140556335,
-0.20969223976135254,
0.2510784864425659,
-0.29558855295181274,
-0.15353445708751678,
0.1443820297718048,
0.10818713903427124,
0.11062736064195633,
-0.1695743352174759,
-0.38089531660079956,
0.09410030394792557,
-0.03196306526660919,
0.22282196581363678,
0.10775092244148254,
-0.04736495763063431,
-0.4462273120880127,
0.01891133561730385,
-0.4837586283683777,
0.0742139220237732,
-0.17362268269062042,
0.017860576510429382,
0.24807780981063843,
-0.1098623275756836,
-0.4053131937980652,
0.15869742631912231,
-0.06060793995857239,
0.25680848956108093,
-0.16426673531532288,
0.1943179965019226,
0.10007033497095108,
0.13381120562553406,
0.5055291652679443,
-0.24262556433677673,
-0.10517503321170807,
-0.1186017096042633,
0.14456063508987427,
-0.0039936238899827,
0.05999722331762314,
0.00048794597387313843,
-0.24357746541500092,
0.09860293567180634,
-0.5758457183837891,
0.09539201855659485,
0.3894979655742645,
0.30786579847335815,
0.12568305432796478,
0.03581535816192627,
-0.2172829806804657,
0.029137421399354935,
0.11632470786571503,
0.333649218082428,
-0.26743587851524353,
0.05291510745882988,
-0.09749741852283478,
0.13018156588077545,
0.33904141187667847,
0.0653231218457222,
-0.004762958735227585,
0.3278781473636627,
-0.020735468715429306,
-0.04444947838783264,
-0.2725311815738678,
0.27145251631736755,
-0.2627556622028351,
-0.2283855378627777,
-0.35327160358428955,
-0.07234114408493042,
-0.7101378440856934,
0.03852773830294609,
0.14183105528354645,
0.03067699261009693,
-0.37681543827056885,
0.48646873235702515,
-0.6866632699966431,
0.08576163649559021,
0.3953202962875366,
0.22205384075641632,
0.25812551379203796,
0.14533375203609467,
-0.5335023403167725,
0.20560488104820251,
-0.32575348019599915,
-0.16632410883903503,
0.1172400414943695,
-0.42662152647972107,
0.059513334184885025,
-0.037768587470054626,
-0.46420377492904663,
-0.41974228620529175,
-0.4067484438419342,
-0.31363120675086975,
0.02962285652756691,
0.21456694602966309,
-0.2451777160167694,
0.19378697872161865,
0.22061195969581604,
-0.3255247473716736
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2.[K+]
Answer:
|
(A)
| 246
|
ToxCast
|
CCc1cc(C2=C(C(=O)[O-])N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2.[K+]
|
[
0.07835544645786285,
0.13153454661369324,
0.07660485059022903,
0.2559517025947571,
0.005473323166370392,
-0.18969812989234924,
-0.35507872700691223,
-0.03962065279483795,
-0.24581566452980042,
0.40231531858444214,
-0.22828392684459686,
-0.1705525666475296,
0.09260532259941101,
-0.029693029820919037,
-0.11254388093948364,
-0.03266114741563797,
-0.05885809287428856,
0.15789560973644257,
-0.3232969045639038,
-0.09620307385921478,
0.027847833931446075,
-0.11593557149171829,
-0.3196979761123657,
-0.12490121275186539,
0.23619773983955383,
-0.5917841196060181,
-0.05590968579053879,
0.2816343903541565,
-0.1362927258014679,
0.15049386024475098,
0.12107453495264053,
0.05995740741491318,
-0.004963934421539307,
0.07855984568595886,
-0.12111349403858185,
-0.04223001003265381,
0.11628882586956024,
0.2703690826892853,
-0.07127810269594193,
-0.025940464809536934,
0.00800400972366333,
-0.17148320376873016,
0.13257093727588654,
0.06463760137557983,
0.10987415909767151,
-0.08629229664802551,
-0.16415581107139587,
0.25106534361839294,
-0.1783108115196228,
0.10296805202960968,
-0.018185101449489594,
-0.14829042553901672,
0.041597023606300354,
-0.05644834041595459,
-0.020759297534823418,
0.007567644119262695,
0.17388597130775452,
0.003794824704527855,
0.10931398719549179,
-0.2507222294807434,
-0.22934585809707642,
-0.14788635075092316,
0.16556166112422943,
-0.11274950206279755,
-0.18091817200183868,
0.02787623554468155,
0.06954304128885269,
0.22220240533351898,
0.21307861804962158,
0.02387329190969467,
0.0457003228366375,
-0.1293645203113556,
-0.44516003131866455,
0.06732551008462906,
-0.12066584825515747,
-0.16412882506847382,
-0.09827732294797897,
0.06764236092567444,
0.03638216108083725,
0.16291767358779907,
0.24219655990600586,
0.4163680970668793,
-0.3591004014015198,
0.03380793333053589,
-0.08369624614715576,
0.04116664454340935,
0.10216431319713593,
-0.2130248248577118,
-0.009777822531759739,
0.014490864239633083,
-0.11864373087882996,
0.0436682403087616,
-0.01612754538655281,
0.06697019934654236,
-0.38006919622421265,
-0.12448309361934662,
-0.36344999074935913,
0.15879423916339874,
-0.3185902237892151,
-0.13235343992710114,
0.06499879062175751,
-0.46019697189331055,
0.03510614112019539,
-0.21358565986156464,
-0.1992495357990265,
0.010390687733888626,
0.11408217996358871,
0.22917263209819794,
0.4213101863861084,
0.3072245419025421,
-0.495280385017395,
0.18083947896957397,
-0.15008693933486938,
0.024804506450891495,
0.10892662405967712,
-0.12804153561592102,
-0.13238772749900818,
0.02784004807472229,
0.02492458187043667,
0.08569319546222687,
0.048278145492076874,
-0.14362972974777222,
0.1516212373971939,
0.07314037531614304,
-0.1128070056438446,
0.08491991460323334,
0.04334905743598938,
-0.3923490047454834
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
Answer:
|
(B)
| 218
|
ToxCast
|
CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
|
[
0.13023091852664948,
0.3750838339328766,
0.042459599673748016,
0.2684021294116974,
-0.16500404477119446,
-0.2920021712779999,
0.2786402702331543,
-0.3167327642440796,
-0.4284541606903076,
-0.037880510091781616,
0.12593959271907806,
0.10002198815345764,
0.01283968985080719,
-0.2402288168668747,
0.24420499801635742,
0.03935454040765762,
-0.18947672843933105,
0.27524182200431824,
0.07413537800312042,
0.08184255659580231,
0.12355590611696243,
0.3371592164039612,
0.07795758545398712,
-0.1481151282787323,
0.2692725956439972,
-0.5334529280662537,
0.32533133029937744,
0.023363208398222923,
-0.2675606310367584,
-0.3345622420310974,
0.028216786682605743,
0.3441857099533081,
-0.13937866687774658,
0.4814808964729309,
0.09329894185066223,
0.0616924948990345,
0.15042249858379364,
0.36535611748695374,
0.45832374691963196,
-0.13680368661880493,
-0.19691547751426697,
0.49847105145454407,
0.028974447399377823,
0.2701653838157654,
-0.37205934524536133,
-0.020161692053079605,
-0.1465374082326889,
0.27193406224250793,
0.002811441197991371,
-0.048702046275138855,
-0.18822526931762695,
0.02501571550965309,
0.19123460352420807,
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0.4253478944301605,
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0.02604549564421177,
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0.0378362275660038,
0.04679892584681511,
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0.16435043513774872,
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0.21351101994514465,
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0.37638041377067566,
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0.2524270713329315,
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0.24694284796714783,
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0.16678211092948914,
0.368841290473938,
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0.4859449565410614,
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0.036002226173877716,
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0.20982585847377777,
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0.47638994455337524,
0.00008469074964523315,
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0.21243897080421448,
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0.13825516402721405,
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0.12970930337905884,
-0.05711963772773743,
-0.14299649000167847,
0.08532348275184631,
-0.2104390561580658,
-0.2999747395515442,
-0.08072683215141296,
-0.21351350843906403,
-0.35592734813690186,
0.09917579591274261,
0.5147323608398438,
0.2433568388223648,
-0.03780709207057953,
-0.022946208715438843,
-0.14140227437019348,
0.14052721858024597,
-0.33864933252334595
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
Answer:
|
(A)
| 216
|
ToxCast
|
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
|
[
0.18997962772846222,
0.1809813380241394,
-0.034514427185058594,
0.15395325422286987,
0.1495761126279831,
-0.2573429048061371,
-0.1650116741657257,
-0.022311512380838394,
-0.10976270586252213,
0.21200411021709442,
-0.07248564064502716,
-0.2472502589225769,
-0.35229480266571045,
0.019884295761585236,
0.008953448385000229,
-0.07258584350347519,
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0.31430745124816895,
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0.33571699261665344,
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0.23632094264030457,
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0.00823676586151123,
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0.06735766679048538,
0.2709730267524719,
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0.06842835992574692,
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0.18336866796016693,
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0.10021188110113144,
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0.04546830803155899,
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0.06500367075204849,
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0.23394358158111572,
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0.08124327659606934,
0.24212110042572021,
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0.015408195555210114,
0.13015729188919067,
0.14088451862335205,
0.020072108134627342,
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0.21562248468399048,
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0.04613817483186722,
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0.10722845047712326,
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0.15497013926506042,
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-0.053006842732429504,
0.23898407816886902,
0.34422793984413147,
0.11955685168504715,
0.32929283380508423,
0.29832592606544495,
-0.0778452530503273,
-0.2433655858039856
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
Answer:
|
(A)
| 210
|
ToxCast
|
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
|
[
0.1112002283334732,
0.11228794604539871,
-0.7028778791427612,
0.19685925543308258,
-0.10985732078552246,
-0.11020945012569427,
-0.31735414266586304,
-0.15664701163768768,
-0.3874417543411255,
0.29143741726875305,
0.409024178981781,
-0.20808155834674835,
-0.0916631817817688,
-0.05120442435145378,
-0.05521213635802269,
0.166996568441391,
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0.10863212496042252,
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0.33116719126701355,
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0.3100917339324951,
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0.04998089373111725,
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0.17278525233268738,
0.06639909744262695,
0.10518156737089157,
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0.0774451345205307,
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0.063470259308815,
0.2031814306974411,
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0.09463430941104889,
0.029873594641685486,
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0.3577326238155365,
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0.09412997215986252,
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0.020451745018363,
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0.07100355625152588,
0.26765894889831543,
-0.3396894335746765,
-0.24998627603054047,
0.18243445456027985,
-0.04945388436317444,
0.26549479365348816,
0.051592908799648285,
0.21484968066215515,
0.0748632475733757,
0.1685914695262909,
0.05415448546409607
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
Answer:
|
(A)
| 232
|
ToxCast
|
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
|
[
-0.10934233665466309,
-0.11969968676567078,
-0.280516117811203,
-0.22493743896484375,
-0.34856680035591125,
-0.5004345178604126,
0.15048721432685852,
-0.17130471765995026,
-0.4478200674057007,
0.41291290521621704,
-0.06739979237318039,
0.23936007916927338,
-0.35599827766418457,
-0.059379059821367264,
0.02893228456377983,
0.08999831974506378,
-0.19294989109039307,
-0.09370368719100952,
0.09638944268226624,
-0.286301851272583,
0.3427196145057678,
-0.11899929493665695,
0.01787915825843811,
0.2582474946975708,
0.5318735837936401,
-0.1690175086259842,
-0.1891559511423111,
0.023341534659266472,
-0.004611525684595108,
-0.2049860805273056,
-0.16223427653312683,
0.01383063942193985,
0.05579940974712372,
0.21158215403556824,
0.016226787120103836,
-0.12118376791477203,
0.2537786364555359,
0.5003926753997803,
0.006797377020120621,
-0.21901936829090118,
-0.3685389757156372,
0.23297689855098724,
0.19355450570583344,
0.6645050048828125,
-0.20363909006118774,
0.07281284779310226,
-0.1757526993751526,
0.15631556510925293,
0.2102726548910141,
-0.043000683188438416,
-0.372314989566803,
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0.09400144219398499,
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0.30711859464645386,
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0.4711610674858093,
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0.03904726356267929,
0.10460011661052704,
-0.19185572862625122,
0.2395927906036377,
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0.18210148811340332,
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0.713107168674469,
0.4220348298549652,
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0.030513260513544083,
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0.21046319603919983,
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0.1845272332429886,
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0.04808726906776428,
0.10937592387199402,
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0.35815754532814026,
0.1438818871974945,
0.012570761144161224,
0.12802013754844666,
-0.057893719524145126,
0.07713320851325989,
0.26420900225639343,
0.046201758086681366,
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0.08258353173732758,
0.5243129134178162,
0.083981454372406,
-0.49582862854003906,
-0.007155854254961014,
0.2172323763370514,
0.37370482087135315,
0.2533126473426819,
0.533719539642334,
-0.0878618136048317,
0.153037428855896,
-0.22026348114013672,
-0.013743700459599495,
-0.20690150558948517,
-0.3361520767211914,
-0.05256091430783272,
-0.06422281265258789,
-0.14515191316604614,
-0.7418939471244812,
0.2794146239757538,
-0.20308250188827515,
0.34308061003685,
-0.09847421944141388,
0.27483484148979187,
-0.02892252802848816,
-0.25561726093292236,
0.04246828332543373
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: Nc1ccc(Oc2ccc(N)cc2)cc1
Answer:
|
(A)
| 208
|
ToxCast
|
Nc1ccc(Oc2ccc(N)cc2)cc1
|
[
0.3534584939479828,
0.1493457555770874,
-0.5924474000930786,
0.11954428255558014,
-0.04807848110795021,
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-0.06466865539550781,
0.0480484813451767,
0.21965165436267853,
0.2817429304122925,
0.07490955293178558,
-0.28425267338752747,
-0.39086735248565674,
-0.18475982546806335,
0.11234694719314575,
-0.11259245127439499,
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-0.03556729853153229,
0.24654629826545715,
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0.58770352602005,
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0.163301020860672,
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0.31653812527656555,
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0.10430549085140228,
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0.5340979099273682,
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0.18302397429943085,
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0.06512986123561859,
0.14819473028182983,
-0.16808199882507324,
-0.23334059119224548,
-0.3567102551460266,
0.001440705731511116,
0.11217395216226578,
0.11490492522716522,
-0.12950678169727325,
-0.0542185977101326,
0.10673078149557114,
0.2304570972919464,
-0.16169175505638123,
-0.015592046082019806,
-0.16649296879768372,
0.28774935007095337,
-0.0802418440580368,
0.25285401940345764,
0.10265418142080307,
0.05591665208339691,
-0.04118891805410385,
-0.011754301376640797,
-0.0910133421421051,
0.015860706567764282,
-0.0092377420514822,
0.3328729569911957,
-0.27986881136894226,
-0.02708674967288971,
0.09473049640655518,
0.10843607783317566,
0.04871664196252823,
0.192320317029953,
0.08746567368507385,
0.2597450911998749,
-0.03518720716238022,
0.2722916603088379
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.Cl
Answer:
|
(B)
| 257
|
ToxCast
|
CCOC(=O)O[C@H](C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1.Cl
|
[
0.16682080924510956,
0.06609586626291275,
0.005381792783737183,
-0.05194099247455597,
-0.22026118636131287,
-0.11282322555780411,
-0.17163266241550446,
-0.18806393444538116,
-0.28058233857154846,
0.10252830386161804,
0.04991362616419792,
0.08059459924697876,
0.45516297221183777,
0.05634765326976776,
0.25277864933013916,
0.18629367649555206,
-0.22613507509231567,
-0.22894233465194702,
-0.1085631251335144,
-0.09873823076486588,
0.1415565013885498,
-0.08924931287765503,
-0.3827763795852661,
0.09299115836620331,
0.5460866093635559,
-0.7981220483779907,
0.08018116652965546,
0.024947388097643852,
-0.31806135177612305,
-0.22126686573028564,
-0.1053539514541626,
-0.10209903866052628,
0.19531859457492828,
-0.23230044543743134,
0.010048836469650269,
-0.1278069168329239,
0.022629767656326294,
0.5287361145019531,
0.21136492490768433,
-0.15489773452281952,
-0.41908931732177734,
0.20624880492687225,
0.0466855950653553,
0.11310594528913498,
-0.07887875288724899,
0.23868036270141602,
0.01859479397535324,
0.0453152060508728,
-0.37470322847366333,
0.21758808195590973,
-0.17116710543632507,
0.07308909296989441,
0.1525040715932846,
0.10729075968265533,
-0.1660122573375702,
0.3131968379020691,
-0.31918200850486755,
0.03354990482330322,
0.03911251574754715,
-0.025554269552230835,
0.4360713064670563,
-0.32772642374038696,
0.4461067318916321,
-0.27815109491348267,
0.35813871026039124,
0.02417195774614811,
0.1471068263053894,
0.18863576650619507,
-0.0676855742931366,
0.02049698680639267,
0.04435456171631813,
-0.10578325390815735,
-0.47347620129585266,
0.14436408877372742,
0.11449111253023148,
-0.24414703249931335,
-0.3174516260623932,
-0.03300033509731293,
-0.018535349518060684,
-0.11122089624404907,
0.10711141675710678,
0.521138072013855,
-0.16610997915267944,
0.13601154088974,
-0.09984807670116425,
0.24584800004959106,
0.23079225420951843,
-0.021683469414711,
0.09240083396434784,
-0.07049738615751266,
0.20530720055103302,
-0.43895721435546875,
0.04480656981468201,
0.10526596009731293,
-0.06784625351428986,
-0.29601335525512695,
-0.027954980731010437,
0.45095816254615784,
-0.2664678990840912,
0.029470816254615784,
0.2452533096075058,
-0.41100355982780457,
0.18964266777038574,
-0.03889648616313934,
-0.30098795890808105,
0.049801331013441086,
-0.07965858280658722,
0.08999314904212952,
0.07733750343322754,
0.3324959874153137,
-0.17977744340896606,
0.07673046737909317,
-0.16543051600456238,
-0.0430598184466362,
0.2583636939525604,
-0.21502134203910828,
-0.00037710554897785187,
0.12113794684410095,
-0.318354070186615,
-0.2939087450504303,
-0.0673285648226738,
-0.03545007109642029,
0.18399082124233246,
-0.3316304385662079,
-0.16780775785446167,
0.3200693428516388,
-0.053960949182510376,
-0.12032677978277206
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Answer:
|
(B)
| 224
|
ToxCast
|
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
|
[
0.7495545744895935,
0.10834860056638718,
-0.16377124190330505,
-0.021196186542510986,
-0.005677185952663422,
-0.3144625425338745,
-0.02187012881040573,
-0.15040330588817596,
-0.01327243447303772,
0.20045992732048035,
0.5144842267036438,
-0.04002666845917702,
0.07530105113983154,
-0.12905755639076233,
-0.033964451402425766,
-0.0003534965217113495,
-0.16198013722896576,
0.34438610076904297,
0.010133787989616394,
0.09392549097537994,
0.18731358647346497,
0.043019574135541916,
0.20855052769184113,
-0.11562449485063553,
0.06858563423156738,
-0.7067731022834778,
-0.13746166229248047,
0.309018611907959,
0.21966421604156494,
-0.004099071025848389,
0.039842985570430756,
-0.08574717491865158,
-0.5182756185531616,
-0.16190505027770996,
-0.04702768474817276,
-0.2693747282028198,
-0.08645345270633698,
0.07571843266487122,
0.39221900701522827,
-0.3008393347263336,
-0.48834407329559326,
0.4960729777812958,
0.04973752424120903,
0.2272215634584427,
0.04543711990118027,
-0.3925236463546753,
-0.508447527885437,
-0.02130281552672386,
0.16356663405895233,
-0.08873669803142548,
-0.08998142182826996,
0.03382192552089691,
0.3683156371116638,
0.19611269235610962,
-0.2895103991031647,
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-0.06442537158727646,
0.3881604075431824,
0.11379315704107285,
0.12349528819322586,
0.16096118092536926,
-0.3309601843357086,
0.05628609657287598,
-0.1419019103050232,
0.2018197625875473,
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0.15065473318099976,
0.45971524715423584,
0.5331531167030334,
0.10798269510269165,
0.02877667173743248,
0.4544144570827484,
-0.6386600732803345,
0.3028801381587982,
0.1311320960521698,
-0.09822258353233337,
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0.24677304923534393,
-0.05629633739590645,
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0.23678508400917053,
0.31944704055786133,
-0.3887522518634796,
0.13294576108455658,
-0.16300128400325775,
0.04987036809325218,
0.09475813806056976,
0.23374424874782562,
-0.10788075625896454,
0.009829592891037464,
-0.12385937571525574,
-0.650911808013916,
-0.36225250363349915,
0.11535900831222534,
-0.294442355632782,
-0.30384576320648193,
-0.13288851082324982,
0.057030387222766876,
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0.39905259013175964,
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0.1401035487651825,
0.2573455572128296,
-0.22969511151313782,
-0.15995244681835175,
-0.00825562048703432,
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0.04324784874916077,
0.09230035543441772,
0.004417292773723602,
0.31650882959365845,
-0.2683868110179901,
0.05705012008547783,
-0.007461830973625183,
-0.008068818598985672,
-0.13670019805431366,
0.13329830765724182,
-0.3778071701526642,
-0.3552326560020447,
0.14435479044914246,
0.27693891525268555,
-0.03387463092803955,
-0.08016256988048553,
0.07844455540180206,
0.19839832186698914,
0.010386012494564056,
-0.4021722674369812
] |
Instructions: Answer the following question about drug properties.
Context: Humans are exposed to a variety of chemicals through food, household products,and medicines, some of which can be toxic, leading to over 30% of promising pharmaceuticals failing in human trials due to toxicity. Toxicity can be due to many factors, and there are many in vitro and in vivo assays that can be performed to measure the effect of drug candidates on various aspects of bodily function. The context of the Tanguay_ZF_120hpf_YSE_up assay is as follows: Morphology is measured by light microscopic examination of developing zebrafish embryos. The biological focus is gain of regulation of morphogenesis and the technological target is extraembryonic membrane development.
Question: Given a drug SMILES string, predict whether it
(A) is not toxic in the described assay (B) is toxic in the described assay
Drug SMILES: c1cc(-c2ccncc2)ccn1
Answer:
|
(A)
| 205
|
ToxCast
|
c1cc(-c2ccncc2)ccn1
|
[
0.36956435441970825,
-0.08713136613368988,
-0.08911599218845367,
0.33664241433143616,
-0.10784691572189331,
-0.7396795749664307,
0.07596311718225479,
-0.08936020731925964,
-0.07479450106620789,
0.18852205574512482,
0.39907217025756836,
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0.010403051972389221,
0.1279001086950302,
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0.42216211557388306,
0.10876057296991348,
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0.09966437518596649,
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0.1576017439365387,
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0.21507707238197327,
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0.16917160153388977,
0.023296333849430084,
0.06710964441299438,
0.1995297074317932,
0.22428598999977112,
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0.1560612916946411,
-0.14093756675720215,
0.06191790848970413,
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0.03977110609412193,
0.012108750641345978,
0.16915079951286316,
0.013197556138038635,
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0.17831361293792725,
0.06760230660438538,
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0.1782006323337555,
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0.2258860021829605,
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0.05616723746061325,
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0.4208061099052429,
0.1184263676404953,
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0.0855540782213211,
0.17674383521080017,
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0.01181512326002121,
0.27540892362594604,
0.13142813742160797,
-0.04783625900745392,
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0.1209837943315506,
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0.3318440616130829,
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0.10695552825927734,
0.01217353343963623,
0.11113827675580978,
0.06961744278669357,
0.02430884540081024,
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0.1689482033252716,
0.10557523369789124,
0.2703891098499298,
0.16527217626571655,
0.12356377393007278,
0.127691850066185,
-0.031196892261505127,
0.15177050232887268,
0.03731542080640793,
-0.16298584640026093,
-0.1367727816104889,
-0.3660363554954529,
0.5277561545372009,
-0.26432859897613525,
0.31108564138412476,
-0.02952725440263748,
0.188263401389122,
-0.04592733830213547,
0.21888703107833862,
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-0.1427488774061203,
0.026063978672027588,
0.23184292018413544,
0.19688507914543152,
0.11910365521907806,
-0.012006327509880066,
0.10585497319698334,
-0.2342446893453598,
0.015847664326429367,
0.08897507190704346,
-0.44894593954086304,
0.00018260721117258072,
-0.012952253222465515,
-0.07802337408065796,
0.07230888307094574,
-0.07603047788143158,
0.18996816873550415,
-0.24926763772964478,
-0.13628815114498138,
-0.08788028359413147,
0.00002130866050720215,
0.2065785825252533,
-0.053145334124565125
] |
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