Datasets:

jablonkagroup
/

hiv

The HIV dataset was introduced by the Drug Therapeutics Program (DTP) AIDS Antiviral Screen, which tested the ability to inhibit HIV replication for over 40,000 compounds.

Curated by:
License: CC BY 4.0

Dataset Sources

Citation

BibTeX:

@article{Wu2018,
doi = {10.1039/c7sc02664a},
url = {https://doi.org/10.1039/c7sc02664a},
year = {2018},
publisher = {Royal Society of Chemistry (RSC)},
volume = {9},
number = {2},
pages = {513--530},
author = {Zhenqin Wu and Bharath Ramsundar and Evan~N. Feinberg and Joseph Gomes
and Caleb Geniesse and Aneesh S. Pappu and Karl Leswing and Vijay Pande},
title = {MoleculeNet: a benchmark for molecular machine learning},
journal = {Chemical Science}

Downloads last month: 7

Size of downloaded dataset files:

77.4 MB

Size of the auto-converted Parquet files:

77.4 MB

Number of rows:

822,540

text stringlengths 67 643	input stringlengths 67 643	answer_choices sequencelengths 0 0	correct_output_index float64
The molecule with the SMILES CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2 exhibits no activity against HIV.	The molecule with the SMILES CCC1=[O+][Cu-3]2([O+]=C(CC)C1)[O+]=C(CC)CC(CC)=[O+]2 exhibits no activity against HIV.	[]	null
The molecule with the SMILES CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES CC(=O)N1c2ccccc2Sc2c1ccc1ccccc21 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 exhibits no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 exhibits no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-] exhibits no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-] exhibits no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CC(C)(CCC(=O)O)CCC(=O)O shows no activity against the human immunodeficiency virus.	The molecule with the SMILES CC(C)(CCC(=O)O)CCC(=O)O shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=C(O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1 shows activity against the human immunodeficiency virus.	The molecule with the SMILES representation of O=C(O)Cc1ccc(SSc2ccc(CC(=O)O)cc2)cc1 shows activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES O=C(O)c1ccccc1SSc1ccccc1C(=O)O exhibits no activity against the human immunodeficiency virus.	The molecule with the SMILES O=C(O)c1ccccc1SSc1ccccc1C(=O)O exhibits no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=C1C(O)=C(CCCc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of O=C1C(O)=C(CCCc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of CC(C)N(C(C)C)P(=O)(OP(=O)(c1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1 exhibits no activity against HIV.	The molecule with the SMILES representation of CC(C)N(C(C)C)P(=O)(OP(=O)(c1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1 exhibits no activity against HIV.	[]	null
The molecule with the SMILES representation of c1ccc2c(c1)Sc1ccccc1S2 displays no activity against HIV.	The molecule with the SMILES representation of c1ccc2c(c1)Sc1ccccc1S2 displays no activity against HIV.	[]	null
The molecule with the SMILES representation of CC(C)CCS(=O)(=O)O shows no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of CC(C)CCS(=O)(=O)O shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=C1OC(=O)c2c1ccc1ccccc21 exhibits no activity against HIV.	The molecule with the SMILES representation of O=C1OC(=O)c2c1ccc1ccccc21 exhibits no activity against HIV.	[]	null
The molecule with the SMILES Clc1ccnc2c1ccc1c(Cl)ccnc12 shows no activity against the human immunodeficiency virus.	The molecule with the SMILES Clc1ccnc2c1ccc1c(Cl)ccnc12 shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES S=C1NCCS1 exhibits no activity against HIV.	The molecule with the SMILES S=C1NCCS1 exhibits no activity against HIV.	[]	null
The molecule with the SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of [N-]=[N+]=CC(=O)OCC(N)C(=O)O displays no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of [N-]=[N+]=CC(=O)OCC(N)C(=O)O displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of CS(=O)(=O)OCCCCOS(C)(=O)=O exhibits no activity against HIV.	The molecule with the SMILES representation of CS(=O)(=O)OCCCCOS(C)(=O)=O exhibits no activity against HIV.	[]	null
The molecule with the SMILES Nc1nc(S)c2nc[nH]c2n1 shows no activity against HIV.	The molecule with the SMILES Nc1nc(S)c2nc[nH]c2n1 shows no activity against HIV.	[]	null
The molecule with the SMILES representation of Sc1ncnc2[nH]cnc12 displays no activity against HIV.	The molecule with the SMILES representation of Sc1ncnc2[nH]cnc12 displays no activity against HIV.	[]	null
The molecule with the SMILES representation of COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 shows no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2 shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CCCCOB(OCCCC)OCCCC exhibits no activity against HIV.	The molecule with the SMILES CCCCOB(OCCCC)OCCCC exhibits no activity against HIV.	[]	null
The molecule with the SMILES representation of CCCCCOB(OCCCCC)OCCCCC shows no activity against HIV.	The molecule with the SMILES representation of CCCCCOB(OCCCCC)OCCCCC shows no activity against HIV.	[]	null
The molecule with the SMILES representation of CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1 exhibits no activity against HIV.	The molecule with the SMILES representation of CN(C)c1ccc(SSc2ccc(N(C)C)cc2)cc1 exhibits no activity against HIV.	[]	null
The molecule with the SMILES representation of Brc1ccc(SSc2ccc(Br)cc2)cc1 shows no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of Brc1ccc(SSc2ccc(Br)cc2)cc1 shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of COc1ccc(SSc2ccc(OC)cc2)cc1 exhibits no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of COc1ccc(SSc2ccc(OC)cc2)cc1 exhibits no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CCOC(=S)SCCSC displays no activity against HIV.	The molecule with the SMILES CCOC(=S)SCCSC displays no activity against HIV.	[]	null
The molecule with the SMILES O=C(O)C1CC1 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES O=C(O)C1CC1 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=C(O)C1(O)CC(O)C(O)C(O)C1 shows no activity against HIV.	The molecule with the SMILES representation of O=C(O)C1(O)CC(O)C(O)C(O)C1 shows no activity against HIV.	[]	null
The molecule with the SMILES representation of CCCCCOC(=S)S displays no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of CCCCCOC(=S)S displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O exhibits no activity against the human immunodeficiency virus.	The molecule with the SMILES CC12CCC(C(Br)C1=O)C2(C)CS(=O)(=O)O exhibits no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CCC(C)(C(=O)O)C(=O)O shows no activity against the human immunodeficiency virus.	The molecule with the SMILES CCC(C)(C(=O)O)C(=O)O shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of CC(C)C(C(=O)O)C(=O)O exhibits no activity against HIV.	The molecule with the SMILES representation of CC(C)C(C(=O)O)C(=O)O exhibits no activity against HIV.	[]	null
The molecule with the SMILES representation of CC(C)OC(=S)SSC(=S)OC(C)C displays no activity against HIV.	The molecule with the SMILES representation of CC(C)OC(=S)SSC(=S)OC(C)C displays no activity against HIV.	[]	null
The molecule with the SMILES O=C(Nc1ccccc1)OCC1OCOC(COC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1 shows no activity against the human immunodeficiency virus.	The molecule with the SMILES O=C(Nc1ccccc1)OCC1OCOC(COC(=O)Nc2ccccc2)C1OC(=O)Nc1ccccc1 shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CCN(CC)C(=O)N1CCN(C)CC1 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES CCN(CC)C(=O)N1CCN(C)CC1 displays no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES CC(=O)OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(C)=O shows no activity against HIV.	The molecule with the SMILES CC(=O)OC1COC(c2ccccc2)OC1C1OC(c2ccccc2)OCC1OC(C)=O shows no activity against HIV.	[]	null
The molecule with the SMILES Oc1ncnc2[nH]ncc12 shows no activity against the human immunodeficiency virus.	The molecule with the SMILES Oc1ncnc2[nH]ncc12 shows no activity against the human immunodeficiency virus.	[]	null
The molecule with the SMILES representation of O=C1O[Cu-5]2(O)(O)(OC1=O)OC(=O)C(=O)O2 exhibits no activity against HIV.	The molecule with the SMILES representation of O=C1O[Cu-5]2(O)(O)(OC1=O)OC(=O)C(=O)O2 exhibits no activity against HIV.	[]	null
The molecule with the SMILES representation of Oc1ccc(Nc2ccccc2)cc1 displays no activity against the human immunodeficiency virus.	The molecule with the SMILES representation of Oc1ccc(Nc2ccccc2)cc1 displays no activity against the human immunodeficiency virus.	[]	null