Table 1 Bioactivity datasets assembled from ChEMBL repository and utilized in this study
Activity class | CHEMBL target id | Number of active inhibitors | Number of decoys |
|---|---|---|---|
Carbonic anhydrase II, Class: enzyme, lyase | CHEMBL205 | 1631 | 16,310 |
Cyclin-dependent kinase 2, Class: protein kinase | CHEMBL301 | 705 | 7050 |
HERG, Class: Voltage-gated ion channel | CHEMBL240 | 700 | 7000 |
Dopamine D4 receptor, Class: membrane receptor, GPCR | CHEMBL219 | 506 | 5060 |
Coagulation factor X, Class: enzyme, serine protease | CHEMBL244 | 1144 | 11,440 |
Cannabinoid CB1 receptor, Class: membrane receptor, GPCR | CHEMBL218 | 1911 | 19,013 |
Cytochrome P450 19A1, Class: enzyme, cytochrome P450 | CHEMBL1978 | 621 | 6210 |