Table 4.
Top scoring compounds screened using the selected pharmacophore hypothesis
| Compound ID | G-Score (kcal/mol) | Align Score | Vector Score | Volume Score | Fitness | Predicted activity (pIC50) |
|---|---|---|---|---|---|---|
| CHEMBL588000 | -10.33 | 1.4702 | 0.0537 | 0.3833 | 0.2119 | 5.72 |
| CHEMBL587141 | -10.12 | 0.8484 | 0.8644 | 0.4971 | 1.6545 | 5.83 |
| CHEMBL529157 | -9.81 | 1.7562 | 0.3816 | 0.3651 | 0.2833 | 5.85 |
| CHEMBL528484 | -9.79 | 1.5091 | 0.6425 | 0.3672 | 0.7521 | 5.86 |
| CHEMBL532976 | -9.52 | 1.2208 | 0.7452 | 0.2344 | 0.9623 | 6.07 |
| CHEMBL2414638 | -9.41 | 0.4596 | 0.9888 | 0.3135 | 1.9194 | 5.97 |
| CHEMBL601831 | -9.37 | 1.0285 | 0.6596 | 0.29897 | 1.1014 | 5.85 |
| CHEMBL390368 | -9.24 | 1.0146 | 0.9530 | 0.3788 | 1.4863 | 5.89 |
| CHEMBL591216 | -8.72 | 0.5189 | 0.6304 | 0.3387 | 1.5367 | 5.84 |
| CHEMBL465847 | -8.08 | 0.6220 | 0.7935 | 0.3477 | 1.6228 | 5.87 |