Datasets:
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SMILES
string | Y
int64 |
|---|---|
CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21
| 1
|
Clc1ccccc1-c1nc(-c2ccccc2)n[nH]1
| 1
|
COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCN(Cc2ccncc2)CC1
| 1
|
COc1ccccc1CNC(=O)Cn1nnc(-c2ccncc2)n1
| 1
|
CCC(c1nnnn1CC1CCCO1)N(CCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O
| 0
|
Br.N=c1n(CCN2CCOCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
| 1
|
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)C2c2ccc(OC)cc2)cc1
| 0
|
CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)OC)C(=O)C(C)(C)O2
| 1
|
COc1cccc2c(=O)c(C(=O)NCc3cccs3)c[nH]c12
| 1
|
CC(C)(C)NC(=O)CSc1nnc(Cc2ccc3c(c2)OCO3)n1C1CCCCC1
| 0
|
CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)cc1
| 1
|
Cc1ccc2cc(C)c3nnc(SCC(=O)NCc4ccco4)n3c2c1
| 1
|
O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccccc2F)CC1
| 0
|
CCOC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
| 0
|
CCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1
| 1
|
FC(F)(F)c1ccc(N2CCN(c3cc(-c4ccccc4)nc4ncnn34)CC2)nc1
| 1
|
CCOC(=O)C(NC(C)=O)C(OC(C)=O)c1cccc(N(CCO)CCO)c1
| 0
|
CN(C)CCNC(=O)C(C(=O)c1ccc(F)cc1)n1ccccc1=O.Cl
| 0
|
CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
| 1
|
CCOc1ccc(-c2nnc(-c3ccncc3)o2)cc1
| 1
|
CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
| 1
|
Cc1ccc(-c2cnc(NC(=O)CCC(=O)N3CCCCC3)n2C)cc1
| 0
|
Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1
| 0
|
CC1(CCC#N)N=C(SCCC#N)N(c2ccccc2)C1=O
| 0
|
Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
| 1
|
Cl.O=C(CN1CCN(c2ncccn2)CC1)NCCC1=CCCCC1
| 1
|
O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1
| 1
|
CC(=O)NC1(c2cccc(F)c2)CCN(CC(=O)NC2CCCCC2)CC1
| 0
|
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
| 1
|
CCOC(=O)c1c(NC(=O)CSc2nnnn2C)sc(C)c1C
| 1
|
CCOc1cccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1
| 1
|
CCC(C)(C)n1nnnc1C(C(C)C)N(CCCO)Cc1cc2cc(C)ccc2[nH]c1=O
| 1
|
COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC
| 1
|
CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1
| 0
|
CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1
| 1
|
CCc1cc2c(NCc3ccco3)ncnc2s1.Cl
| 1
|
CCc1cc2c(NCCO)ncnc2s1
| 1
|
Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)n1
| 0
|
Nc1n[nH]c(-c2ccc(Br)cc2)c1Cl
| 1
|
CN(CCC#N)CC(=O)Nc1ccc(NC(=O)CN(C)CCC#N)cc1
| 0
|
CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
| 1
|
COc1ccc(OC)c(NC(=O)C(CC(=O)O)NCc2ccco2)c1
| 0
|
O=C1CC(c2cccs2)c2cc3c(cc2N1)OCO3
| 1
|
COCCNC(=O)C(c1ccc(C)o1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
| 0
|
Br.COC(=O)Cn1c(=N)n(CCN2CCCCC2)c2ccccc21
| 0
|
COc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4OC)C3)n2)cc1OC
| 1
|
COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1
| 1
|
CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
| 0
|
O=C(O)CCn1nnc(-c2cccs2)n1
| 0
|
O=C(CSc1nc2ccccc2o1)Nc1ccccc1N1CCCCCC1
| 1
|
CCOC(=O)CC(=O)CSc1nnc2c(n1)[nH]c1ccccc12
| 1
|
O=C(Cc1cccs1)N1CCC(c2nc3c(nnn3Cc3ccccc3Cl)c(=O)[nH]2)CC1
| 1
|
COc1ccccc1OCCn1cc(C(=O)c2ccco2)c2ccccc21
| 1
|
COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1.Cl
| 1
|
Cc1ccc(-c2csc(N3CCC(NS(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)cc1
| 1
|
COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1
| 0
|
Cn1c(CNC(=O)Nc2ccccc2)nnc1SCc1ccccc1
| 1
|
CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1
| 1
|
Cc1ccc(C(=O)C2CCNCC2)cc1.Cl
| 0
|
CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
| 0
|
COc1ccc(CCNc2c(C)c(C)nc3ncnn23)cc1
| 1
|
COCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)C1c1ccco1
| 0
|
COc1ccc(-c2cc(C(F)F)nc(-n3nc(C)cc3C)n2)cc1
| 1
|
CCc1c(C)nc2c(C#N)c(C)[nH]n2c1=O
| 0
|
CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1
| 0
|
Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1
| 1
|
CCC(=O)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
| 1
|
Cc1cc(NC(=O)CCC(=O)N2CCC3(CC2)OCCO3)no1
| 0
|
O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1
| 0
|
O=C(CNC(=O)c1ccco1)OCc1c(F)cccc1Cl
| 0
|
Clc1ccc(C(c2nnnn2C2CCCC2)N2CCN(Cc3ccncc3)CC2)cc1
| 1
|
O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
| 0
|
CCOC(=O)CSc1n[nH]c(-c2cccnc2)n1
| 0
|
CCCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
| 0
|
CC(=O)Nc1ccc(-c2ccccc2)s1
| 0
|
COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl
| 0
|
CCOc1ccc(-c2nnn(CC(=O)Nc3cc(OC)ccc3OC)n2)cc1OCC
| 0
|
N#CC1=C(N)OC2=C(C(=O)CCC2)C12CCC1(CC2)OCCO1
| 0
|
Cl.O=C(CN1CCN(C2CCCCC2)CC1)NCCC1=CCCCC1
| 0
|
COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)c(-n2cnnn2)cc1OC
| 0
|
O=C(O)c1cc(S(=O)(=O)NCC2CCCO2)ccc1Cl
| 0
|
O=C(O)C1C2C=CC3(CN(Cc4ccccn4)C(=O)C13)O2
| 0
|
Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O
| 1
|
Cc1cccc(NC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C2CCCC2)c1
| 1
|
CCC(c1nnnn1CCOC)N1CCN(C(=O)c2ccco2)CC1.Cl
| 0
|
CC(C)(C)c1cc(C(=O)O)c(CN2CCCCC2)o1.Cl
| 0
|
O=S(=O)(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3ncnn23)CC1
| 1
|
O=C(CSc1n[nH]c(-c2ccccc2O)n1)N1CCCc2ccccc21
| 1
|
CCc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12
| 0
|
CN(C)c1ccc(N=Cc2nc(-c3ccccc3)oc2O)cc1
| 1
|
Cc1n[nH]c(=O)nc1NCc1ccccc1Cl
| 0
|
COc1ccc(N2CC(C(=O)OCC(=O)c3cccc(OC)c3)CC2=O)cc1
| 1
|
COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
| 1
|
CCn1c(SCc2ccc(C#N)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
| 1
|
CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1
| 0
|
CCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1
| 0
|
O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1
| 1
|
O=C(CSc1nc2ccccc2o1)Nc1nc2ccccc2s1
| 1
|
COc1n[nH]c2nncnc12
| 0
|
CCc1ccc(N2CC(C(=O)NC3=NCCS3)CC2=O)cc1
| 1
|
End of preview. Expand
in Data Studio
CYP P450 2C9 Inhibition, Veith et al.
CYP P450 2C9 Inhibition dataset by Veith et al., part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict the binding results for a set of inhibitors of CYP2C9 enzyme, part of cytochromes P450 family.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 12092 |
| Recommended split | scaffold |
| Recommended metric | AUROC |
References
[1] Veith, Henrike, et al. "Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries" Nature Biotechnology 27.11 (2009): 1050-1055 https://www.nature.com/articles/nbt.1581
[2] Huang, Kexin et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development." Proceedings of the Neural Information Processing Systems Track on Datasets and Benchmarks (Vol. 1), 2021 https://datasets-benchmarks-proceedings.neurips.cc/paper/2021/hash/4c56ff4ce4aaf9573aa5dff913df997a-Abstract-round1.html
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