Datasets:
Dataset Viewer
SMILES
string | Y
int64 |
|---|---|
Fc1ccc(-n2cc(NCCN3CCCCC3)nn2)cc1F
| 1
|
COc1cc(N2Cc3ccc(Sc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1
| 0
|
CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
| 0
|
N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ccc3c(n2)NC(=O)CO3)CC1
| 0
|
O=C(NC1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
| 0
|
Cc1cc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
| 0
|
C[N+]1CC[N+](CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 0
|
CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
| 0
|
O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
| 1
|
COc1ccc(-c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)cn1
| 0
|
N[C@H]1C[C@@H](N2Cc3nn4cccnc4c3C2)CC[C@@H]1c1cc(F)c(F)cc1F
| 0
|
CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
| 1
|
Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
| 1
|
COc1cccc(-n2cc3nc(-c4ccccc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1
| 0
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
| 0
|
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
| 0
|
Cc1nc2cc3c(cc2o1)CCN(CCCSc1nnc(C2CCOCC2)n1C)CC3
| 0
|
O=c1ccc2ncc(F)c3c2n1CC3(O)CC12CCC(NCc3cc4c(nn3)OCCO4)(CC1)CO2
| 0
|
COc1ccc(OC2CN(C(=O)NC3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)C2)cc1
| 1
|
O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7nc(Cl)c(F)c5c76)(CC3)OC4)nc2N1
| 0
|
O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccc(F)cc2F)CC1
| 1
|
CC(C)(O)c1nc2cc(Cl)ccc2n1[C@H]1CC[C@@H](NC[C@H]2Cc3ccc(C#N)cc3C2)CC1
| 1
|
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(CCC2CCN(C(=O)c3ccccc3F)CC2)C1
| 0
|
COc1cc(CN2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
| 1
|
O=C1NC(=O)/C(=C\c2ccccc2OCc2nnc(-c3ccccc3)o2)S1
| 0
|
OC(c1ccccc1)(c1ccccc1)C1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
| 1
|
Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
| 1
|
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2nc3cc(F)ccc3s2)CC1
| 1
|
N#CC=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1
| 1
|
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
| 1
|
FC(F)(F)c1ccccc1CN(C1CCOCC1)C1CCNC1
| 1
|
C[C@@H]1CCCN1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1
| 0
|
Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
| 0
|
CS(=O)(=O)NCCN1CC2CN(CCCOc3ccc(C#N)cc3)CC(C1)O2
| 0
|
O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2
| 0
|
C[NH+](C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
| 0
|
C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN
| 1
|
CCN(CC)CCN1CCCc2cc(NC(=N)c3cccs3)ccc21
| 1
|
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
| 1
|
O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)C1CCNC1
| 1
|
CN(CCN1CCN(c2ccc3c(c2)OCO3)C1=O)CC12CCC(CC1)C2(C)C
| 1
|
CC1(C)Oc2ccc(NC(=O)c3ccc(C#N)cn3)cc2C2(COC(N)=N2)C12COC2
| 0
|
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(C(C)(C)C(N)=O)CC1(F)F
| 0
|
CNCc1ccc(Cl)cc1Oc1ccc(Cl)c(C)c1
| 1
|
CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
| 0
|
CC(=O)Nc1cccc(C2CCN(CCCn3nc(-c4ccc(F)c(F)c4)c4ccccc4c3=O)CC2)c1
| 0
|
C[C@@H]1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)CNC1=O
| 1
|
N[C@@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
| 0
|
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
| 1
|
CCOC(=O)C1CCC(N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
| 1
|
NS(=O)(=O)c1ccc(OCCN2CCCCC2)cc1
| 0
|
CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCC(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
| 0
|
COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
| 1
|
COc1ccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
| 1
|
O[C@H](COc1ccc(F)cc1)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
| 1
|
Cc1ccc(F)cc1COC1CCc2ccc(N3CCNCC3C)nc21
| 1
|
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
| 1
|
O=C(CCc1ccccn1)N[C@H]1CC[C@H](c2ccc(O)cc2)CC1
| 0
|
COc1cc([C@H]2CCN(CCO)C[C@@H]2O)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
| 1
|
CN(C)CC(O)Cn1ncc2cc(-n3ccc(OCc4ccccc4)cc3=O)ccc21
| 0
|
CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
| 1
|
COC[C@@H]1CCCN1N1CCN(c2cccc(Cl)c2)C1=O
| 1
|
CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1ccc(Cl)c(Cl)c1
| 0
|
CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)(C(C)C)C1
| 0
|
Cc1c(C#N)cccc1[C@H]1CN2CCN(C(=O)Cc3ccc(-n4cnnn4)nc3)C[C@H]2CO1
| 0
|
O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
| 0
|
CC(=O)NC1CCC(C(C)C(N)C(=O)N2CCC(F)C2)CC1
| 0
|
Nc1nc2c(C(=O)N[C@@H]3CN4CCC3CC4)cccc2o1
| 0
|
N#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)C2CCN(Cc3ccccc3)C2=O)cc1
| 1
|
CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1
| 0
|
Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
| 0
|
Cc1cc(Cl)nnc1N1CCN(C(=O)Nc2nc3ccc(F)cc3s2)[C@H](C)C1
| 1
|
O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
| 0
|
C[C@H]1CCCN1C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1
| 0
|
CNC1CCC(c2c[nH]c3ccc(NC(=N)c4cccs4)cc23)CC1
| 0
|
COC1COCCC1N[C@@H]1C[C@H]2CN(C(=O)OCCN3CCCC3)C[C@@]2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
| 0
|
COc1cc(-c2cn(C3C[C@@H](C(C)(C)C)CCN(CC45CC6CC(CC(C6)C4)C5)C3=O)nn2)ccc1-n1cnc(C)c1
| 1
|
O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1
| 1
|
COCCOc1ccc2c(c1)Cc1c-2n[nH]c1-c1csc(C#CCOc2ccccc2)c1
| 0
|
COc1cc2nnc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1
| 0
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5c(Cl)cc6oc(C)nc6c5CC4)n3C)cccc2n1
| 1
|
O=C1NCCN1CC[NH+]1CCC(c2cn(C3CCCCC3)c3ccc(Cl)cc23)CC1
| 0
|
COc1ccc(C2(O)CCC(N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
| 1
|
C[C@@H](O[C@H]1CCn2c(n[nH]c2=O)C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
| 1
|
CNc1ccc(/C=C/c2c(F)cccc2F)cc1
| 0
|
Cc1nc2cnc(Oc3ccc4ncsc4c3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
| 1
|
CC(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1
| 0
|
CC(C)(O)c1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
| 0
|
Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
| 1
|
COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1
| 0
|
O=C1NC[C@@H](c2ccc(F)cc2)C12CCN([C@@H]1COCC[C@@]1(O)c1ccccc1)CC2
| 0
|
N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)CC2c2ccc(F)cc2)cc1
| 1
|
COCCONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
| 0
|
O=S(=O)(c1ccc(F)cc1)c1ccc(C=Cc2ccc(F)cc2)cn1
| 1
|
N#Cc1ccc(Cn2cncc2C[N+]C2CCN(C(=O)c3cccc(Cl)c3)C2=O)cc1
| 1
|
O=c1ccc2ncc(F)c3c2n1CC3(O)CC12CCC(NCc3cc4c(cn3)OCCS4(=O)=O)(CC1)CO2
| 0
|
Cc1nc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
| 0
|
O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cn[nH]c1C1CC1
| 1
|
c1ccc2cc(CO[C@H]3CCNC3)ccc2c1
| 0
|
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C(=O)[C@@H](C)O)CC1
| 0
|
End of preview. Expand
in Data Studio
TDC Herg Karim
Herg Karim dataset [1], part of TDC [2] benchmark. It is intended to be used through scikit-fingerprints library.
The task is to predict whether the drug blocks ether-à-go-go related gene (hERG), crucial for coordination of the heart's beating.
This dataset is a binary classification task, with molecules defined as hERG (<10 µM) and non-hERG (>=10 µM) blockers.
| Characteristic | Description |
|---|---|
| Tasks | 1 |
| Task type | classification |
| Total samples | 13445 |
| Recommended split | scaffold |
| Recommended metric | AUPRC |
References
[1] Karim, A., et al. "CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles" Journal of Cheminformatics 13, 60 (2021) https://doi.org/10.1186/s13321-021-00541-z
[2] Huang, Kexin, et al. "Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development" Proceedings of Neural Information Processing Systems, NeurIPS Datasets and Benchmarks, 2021 https://openreview.net/forum?id=8nvgnORnoWr
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