Datasets:

Aurigene-AI
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MoleculeNet_Tox21

SMILES stringlengths 2 342	NR-AR float64 0 1 ⌀	NR-AR-LBD float64 0 1 ⌀	NR-AhR float64 0 1 ⌀	NR-Aromatase float64 0 1 ⌀	NR-ER float64 0 1 ⌀	NR-ER-LBD float64 0 1 ⌀	NR-PPAR-gamma float64 0 1 ⌀	SR-ARE float64 0 1 ⌀	SR-ATAD5 float64 0 1 ⌀	SR-HSE float64 0 1 ⌀	SR-MMP float64 0 1 ⌀	SR-p53 float64 0 1 ⌀
CCOc1ccc2nc(S(N)(=O)=O)sc2c1	0	0	1	null	null	0	0	1	0	0	0	0
CCN1C(=O)NC(c2ccccc2)C1=O	0	0	0	0	0	0	0	null	0	null	0	0
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	null	null	null	null	null	null	null	0	null	0	null	null
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C	0	0	0	0	0	0	0	null	0	null	0	0
CC(O)(P(=O)(O)O)P(=O)(O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	0	0	0	0	0	0	0	null	0	0	0	0
O=S(=O)(Cl)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1	0	null	0	null	1	null	null	1	0	1	0	1
OC[C@H](O)[C@@H](O)[C@H](O)CO	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]	null	null	null	null	null	null	null	0	null	0	null	null
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1	0	0	0	null	0	0	0	null	0	null	null	0
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I	0	0	null	null	0	0	0	0	0	0	0	0
CC(C)COC(=O)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCOC(=O)C(=C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2	0	0	0	null	0	0	null	1	0	0	0	null
O=C([O-])Cc1cccc2ccccc12	0	0	0	0	0	0	1	0	0	0	0	0
CCCCCCCCCCOCC(O)CN	0	0	0	null	0	null	null	null	null	0	null	null
CCN(CC)C(=O)c1cccnc1	0	0	0	0	null	0	0	null	0	null	0	0
COc1cc(O)cc(O)c1	0	0	null	0	null	null	0	null	0	0	0	0
CCOC(=O)c1cccnc1	null	null	null	null	null	null	null	0	null	0	null	null
CCOc1ccc(S(=O)(=O)O)c2cccnc12	0	0	null	0	1	1	0	null	0	null	0	0
O=C(O)[C@H](O)c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
Nc1ccc(/N=N/c2ccccc2)cc1	0	0	1	null	1	0	null	1	1	0	null	0
CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	0	0	1	null	0	0	0	null	0	null	null	null
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2	0	0	0	0	0	0	0	0	0	0	null	0
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21	0	0	0	null	0	0	null	0	0	0	null	0
C#CCO	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1S(=O)(=O)O	0	0	0	0	0	0	0	0	0	0	null	0
CC(O)CC(C)(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)CC(C)(C)N	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)CC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
Nc1nc2ccccc2[nH]1	0	0	1	0	0	0	0	0	0	0	0	0
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	0	null	1	null	null	0	null	1	0	0	1	1
c1ccc(-c2ccccc2)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CNC(=O)Nc1ccc(Cl)c(Cl)c1	0	0	1	0	0	null	0	0	0	0	null	0
CC(=O)Nc1ccc(C)c(Cl)c1	0	0	0	0	null	0	0	0	0	0	null	0
CCCCNC(=S)NCCCC	0	0	0	0	0	0	0	0	0	1	0	0
CCCCNC(=O)NCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)N(c1ccccc1)C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCc1cccc(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1	0	0	0	0	0	0	0	null	0	0	0	0
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO	0	0	0	null	0	0	0	0	0	1	0	0
CCCCCCCCCCC=CC1CC(=O)OC1=O	0	0	0	0	0	0	0	1	0	0	0	0
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	0	0	null	0	0	null	null	0	0	null	1	null
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCOP(=S)(CC)Sc1ccccc1	0	0	0	1	null	0	0	0	0	0	0	0
CC/C=C\CCCCO	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1	null	0	1	null	1	0	0	1	1	0	1	0
C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12	0	0	1	0	0	0	0	null	0	0	0	0
CC(=O)CCC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
N#CCCNCCC#N	0	0	0	0	0	0	0	0	0	0	0	0
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1	0	0	0	0	0	0	0	null	0	0	null	0
O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1	0	0	null	0	0	0	0	1	0	0	null	0
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1	0	0	0	null	null	0	0	1	0	0	null	0
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2	0	0	0	null	0	0	null	0	0	0	null	0
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1	0	0	0	null	0	0	null	null	0	0	null	0
Cc1ccccc1CCO	0	0	0	0	0	0	0	0	0	0	0	0
Cc1nc(C)c(C)nc1C	0	0	0	0	0	0	0	0	0	0	0	0
CC1=CC(O)CC(C)(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cnc(C)c(C)n1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)COC(=O)c1ccccc1	0	0	0	0	null	0	0	0	0	0	0	0
C=C(C)[C@@H]1CC=C(C)CC1	0	0	0	0	null	0	0	0	0	0	0	0
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc(N)c([N+](=O)[O-])c1	0	0	1	0	null	0	0	1	0	0	1	null
CC1COc2ccccc2N1	0	0	1	null	0	0	0	0	0	0	null	0
O=C(O)c1cc(Cl)cc(Cl)c1O	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCCCCCCC(=O)NCCCN(C)C	0	null	0	null	null	null	null	null	0	null	null	null
CC(C)CCCCCOC(=O)CCS	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	0	0	0	0	0	0	0	0	0	0	0	1
C=CCOc1c(Br)cc(Br)cc1Br	0	0	1	0	0	0	0	0	0	0	null	0
F[B-](F)(F)F.[H+]	0	0	0	0	0	0	0	null	0	0	0	0
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
C(=C/c1ccccc1)\c1ccccc1	0	0	1	null	1	0	0	1	0	0	null	0
Cc1ccc2c(ccc3ccccc32)c1	0	0	null	null	null	0	0	0	0	0	null	0
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O	0	0	0	0	0	0	0	0	0	0	0	0
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	0	0	0	0	1	1	0	null	0	0	0	1
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	0	0	1	null	null	0	0	1	0	null	null	0
COC(=O)C1=CCCN(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1	null	null	null	null	null	null	null	0	null	0	null	null
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C	0	0	0	0	0	0	0	null	0	null	0	0
CCCCCC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
O=C([O-])c1ccccc1O	0	0	0	0	0	0	0	0	0	0	null	0
NC(=O)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCN1CCc2nc(N)oc2CC1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1	0	0	0	null	null	0	0	null	0	null	null	0
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO	0	0	0	0	0	0	0	0	0	0	0	0
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br	null	0	0	0	0	0	0	null	0	null	0	0
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1	0	0	0	0	0	0	null	0	0	0	null	0
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	0	null	0	null	null	0	null	1	0	0	0	0
Nc1ccc([N+](=O)[O-])cc1N	0	0	1	0	1	1	0	1	0	null	1	0
[I-].[K+]	0	0	0	0	0	0	0	0	0	0	0	0
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	0	0	0	0	0	0	0	0	0	0	0	0
Oc1nc(Cl)c(Cl)cc1Cl	0	null	1	null	0	0	null	1	0	0	1	0
C/C=C/C=C/C=O	0	0	0	0	0	0	0	1	0	0	0	0
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl	1	null	0	null	null	0	null	1	0	0	null	0

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Discovery stage: Lead optimization

Nuclear-receptor and stress-response toxicity assays from the Tox21 challenge. Multi-task classification.

Rows: 7,831 (tox21.csv 7,831)

Pairs with Aurigene-AI/ChemBERTa-77M-MTR from our model catalogue.

Upstream: scikit-fingerprints/MoleculeNet_Tox21 - all credit to the original authors and to the researchers who produced the underlying data; the dataset card and licence below are theirs.

Explore the rest of the catalogue: Molecule Explorer - Protein Target Explorer - Drug Discovery Model Hub

MoleculeNet Tox21

Tox21 dataset [1], part of MoleculeNet [2] benchmark. It is intended to be used through scikit-fingerprints library.

The task is to predict 12 toxicity targets, including nuclear receptors and stress response pathways. All tasks are binary.

Note that targets have missing values. Algorithms should be evaluated only on present labels. For training data, you may want to impute them, e.g. with zeros.

Characteristic	Description
Tasks	12
Task type	multitask classification
Total samples	7831
Recommended split	scaffold
Recommended metric	AUROC

Warning: in newer RDKit vesions, 8 molecules from the original dataset are not read correctly due to disallowed hypervalent states of their aluminium atoms (see release notes). This version of the Tox21 dataset contains manual fixes for those molecules, removing additional hydrogens, e.g. [AlH3] -> [Al]. In OGB scaffold split, used for benchmarking, only the first 1 of those problematic 8 is from the test set. Applied mapping is:

"NC(=O)NC1N=C(O[AlH3](O)O)NC1=O" -> "NC(=O)NC1N=C(O[Al](O)O)NC1=O"
"O=CO[AlH3](OC=O)OC=O" -> "O=CO[Al](OC=O)OC=O"
"CC(=O)O[AlH3](O)O" -> "CC(=O)O[Al](O)O"
"CC(=O)O[AlH3](O)OC(C)=O" -> "CC(=O)O[Al](O)OC(C)=O"
"CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC" -> "CCOC(=O)/C=C(/C)O[Al](OC(C)CC)OC(C)CC"
"CCCCO[AlH3](OCCCC)OCCCC" -> "CCCCO[Al](OCCCC)OCCCC"
"O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[AlH3](O)O)O[C@H](COS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]2OS(=O)(=O)O[AlH3](O)O)[C@H](OS(=O)(=O)O[AlH3](O)O)[C@@H](OS(=O)(=O)O[AlH3](O)O)[C@@H]1OS(=O)(=O)O[AlH3](O)O)O[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O.O[AlH3](O)[AlH3](O)O" -> "O=S(=O)(OC[C@H]1O[C@H](O[C@]2(COS(=O)(=O)O[Al](O)O)O[C@H](COS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]2OS(=O)(=O)O[Al](O)O)[C@H](OS(=O)(=O)O[Al](O)O)[C@@H](OS(=O)(=O)O[Al](O)O)[C@@H]1OS(=O)(=O)O[Al](O)O)O[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O.O[Al](O)[Al](O)O"
"CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O" -> "CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O"

References

[1] Tox21 Challenge https://tripod.nih.gov/tox21/challenge/

[2] Wu, Zhenqin, et al. "MoleculeNet: a benchmark for molecular machine learning." Chemical Science 9.2 (2018): 513-530 https://pubs.rsc.org/en/content/articlelanding/2018/sc/c7sc02664a

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MoleculeNet ADMET, toxicity and solubility tasks, a large virtual-screening set, and medical QA for the biomedical models. • 11 items • Updated 1 day ago