Table 1.
List of approaches used in this study to rank CSAR ligands (see the text for more details).
| Type | Name | ID | Description |
|---|---|---|---|
| Ligand-based (2D) |
QSAR_no_AD | 1 | Consensus QSAR model averaging RF/SiRMS and SVM/Dragon predictions without applicability domain filtering |
| QSAR_AD | 2 | Consensus QSAR model with applicability domain filtering |
|
| Structure- based (3D) |
MEDUSA | 3 | Molecular docking |
| Consensus 2D/3D |
QSAR_no_AD + MEDUSA |
4 | Consensus between models 1 and 3 |
|
QSAR_AD + MEDUSA |
5 | Consensus between models 2 and 3 |