ChEMBL(C)23
|
pretrain |
1 941 410 |
|
accuracy |
ChEMBL and PubChem(CP)24
|
pretrain |
103 395 400 |
|
accuracy |
ChEMBL, PubChem, and ZINC(CPZ)25
|
pretrain |
775 007 514 |
|
accuracy |
Ames mutagenicity (Ames)34
|
classification |
6 512 |
8:1:1 |
ROC-AUC |
β-secretase 1 inhibition (bace)35
|
classification |
1 513 |
8:1:1 |
ROC-AUC |
blood−brain barrier penetration (bbbp)36
|
classification |
2 039 |
8:1:1 |
ROC-AUC |
toxicity in honeybees (beet)37
|
classification |
254 |
8:1:1 |
ROC-AUC |
ClinTox (Clinical trial results)38
|
classification |
1 478 |
8:1:1 |
ROC-AUC |
aqueous solubility (ESOL)39
|
regression |
1 128 |
8:1:1 |
R
2
|
lipophilicity (Lipop)23
|
regression |
4 200 |
8:1:1 |
R
2
|
free solvation database (FreeSolv)40
|
regression |
642 |
8:1:1 |
R
2
|
LogS41
|
regression |
4 801 |
8:1:1 |
R
2
|
DPP-4 inhibitors (DPP4)42
|
regression |
3 933 |
8:1:1 |
R
2
|