Table 1 Datasets used for training, testing, and validation
From: Application of 3D atom pair map in an attention model for enhanced drug virtual screening
| Â | Interaction | Compound | Target | active | decoy |
|---|---|---|---|---|---|
BindingDB | 51,579 | 42,212 | 714 | 28,161 | 23,418 |
PDBbind | 1301 | 1121 | 504 | 806 | 495 |
ChEMBL | 166,642 | 101,263 | 1212 | 127,592 | 39,050 |