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Datasets:
scikit-fingerprints
/
MoleculeACE_chembl237_ki

Tasks:
Tabular Classification
Graph Machine Learning
Text Classification
Modalities:
Text
Formats:
csv
Size:
1K - 10K
Tags:
chemistry
biology
medical
Libraries:
Datasets
pandas
License:
Dataset card Data Studio Files
xet
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Dataset Viewer
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SMILES
stringlengths
18
366
Ki
float64
-4.91
1.85
CC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
-3.612678
Cc1ccc(C(c2ccc(C)cc2)N2CC[C@H]2[C@H](N)c2cccc(Cl)c2)cc1
-3.265054
COc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
-3.127429
N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(F)cc1)c1ccc(F)cc1
-3.350248
N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(Cl)c1)c1cccc(Cl)c1
-3.780821
N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
-2.783189
N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1CCN1C(c1ccccc1)c1ccccc1
-2.806858
Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
-2.819544
CCCCC(CCCC)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
-3.629613
N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1cccc(F)c1)c1cccc(F)c1
-3.548144
Cc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1F
-2.176091
N[C@@H](c1cc(F)cc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
-3.603686
N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
-3.512017
N[C@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccc(Br)cc1)c1ccc(Br)cc1
-3.171434
N[C@@H](c1cccc(Cl)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
-3.090611
N[C@@H](c1ccc(Oc2ccccc2)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
-3.442793
N[C@@H](c1cccc(F)c1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
-2.998695
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
0.356547
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
-3.748188
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
-1.620136
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
0.455932
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
-0.079181
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
-1.780317
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
-1.899821
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
-1.029384
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(N)=O
-1
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
1.177178
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
0.638272
Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
-0.117201
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
-0.5302
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
-0.39794
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
-2.606381
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
-0.927286
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
-0.820201
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
-0.695482
CCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.1959
CCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.801404
CC(C)C1CCC(N2CCC(N3C(=O)N[C@@H]4CCCC[C@H]43)CC2)CC1
-3.793231
CCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.552842
CCCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.167491
CCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.60206
CCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.20412
CC(C)CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.143015
CCCCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.910091
O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCC3CCCCC3C2)CC1
-3.144263
CCCCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.748963
O=C(NCCCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.790988
CC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.537602
CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-1.340246
O=C(NCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.344392
O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(CC2CCCCCCC2)CC1
-3.230704
CCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.070581
CCCCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.158362
COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@]2(O)C3Cc5ccc(O)c6c5[C@@]2(CCN3CC2CC2)[C@H]4O6)cc1
-0.324282
O=C(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-1.0141
CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-1.090611
CO[C@@]12CCC3(C[C@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4C3(CCN1C)[C@H]2O5
-0.380211
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc3ccccc3n1)N(C)C2c1ccc2ccccc2n1
-2.278754
CN1CC2(C(=O)O)C(=O)C(C(=O)O)(C1)C(c1ccccc1)N(C)C2c1ccccc1
-2.322219
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(C)c1)N(C)C2c1cccc(C)c1
-2.913814
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(F)c1)N(C)C2c1cccc(F)c1
-1.414973
CCOC(=O)C12CN(C)CC(C(=O)OCC)(C1=O)C(c1ccc(Cl)cc1)N(C)C2c1ccc(Cl)cc1
-3.296665
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc(OC)cc1)N(C)C2c1ccc(OC)cc1
-1.255273
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1cccc(O)c1)N(C)C2c1cccc(O)c1
-1.30103
COC(=O)C12CN(C)CC(C(=O)OC)(C1=O)C(c1ccc(F)cc1)N(C)C2c1ccc(F)cc1
-2.146128
N=C(N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.309804
CCCN/C(=N\CC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.376577
N/C(=N/Cc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.437751
N/C(=N/Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.206826
CCCC/N=C(\NCCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.842609
N=C(N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.744727
N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(N)cc1
0.022276
N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc([N+](=O)[O-])cc1
-0.330414
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(N/C(=N/CC6CC6)NCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
-0.592177
N/C(=N/Cc1ccc(O)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.513218
N/C(=N/Cc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.200659
N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(Cl)cc1
-0.382017
CCCC/N=C(\NCCCC)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.681241
N/C(=N/Cc1ccccc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.065502
CCC/N=C(\NCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
-0.434569
N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccccc1
-0.152288
N/C(=N/Cc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
0.180456
O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1F
0.272866
CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
0.259835
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
-1
COc1cccc2c1C(c1ccccc1)=NCC(CCNC(=O)c1cccs1)N2C
-0.578181
CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
0.441832
O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccccc1
0.601019
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
-1.063436
CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(Cl)cc1
-0.118595
O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1ccc(F)cc1
0.551448
CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
0.521434
CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1ccccc1F
-0.185967
O=C(NCCC1CN=C(c2ccccc2)c2ccccc2N1)c1cccs1
0.348383
CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cc2ccccc2[nH]1
-1.131779
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
-0.819544
CN(CCC1CN=C(c2ccccc2)c2ccccc2N1C)C(=O)c1cccs1
-0.638739
CN(C(=O)Cc1cccc2[nH]ccc12)[C@@H]1CCCC[C@H]1N1CCCC1
-2.91169
CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
0.323947
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MoleculeACE ChEMBL237 Ki

ChEMBL237 dataset, originally part of ChEMBL database [1], processed in MoleculeACE [2] for activity cliff evaluation. It is intended to be use through scikit-fingerprints library.

The task is to predict the inhibitor constant (Ki) of molecules against the Kappa-type opioid receptor target.

Characteristic Description
Tasks 1
Task type regression
Total samples 2603
Recommended split activity_cliff
Recommended metric RMSE

References

[1] B. Zdrazil et al., “The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods,” Nucleic Acids Research, vol. 52, no. D1, Nov. 2023, doi: https://doi.org/10.1093/nar/gkad1004. ‌

[2] D. van Tilborg, A. Alenicheva, and F. Grisoni, “Exposing the Limitations of Molecular Machine Learning with Activity Cliffs,” Journal of Chemical Information and Modeling, vol. 62, no. 23, pp. 5938–5951, Dec. 2022, doi: https://doi.org/10.1021/acs.jcim.2c01073. ‌
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