Table 2B.
Predicted activity of the top scoring compound using the selected pharmacophore hypothesis.
| Compound ID | XP-score | Align score | Vector score | Volume score | Fitness | Predicted activity (through 3D-QSAR model) | Binding interaction |
|---|---|---|---|---|---|---|---|
| Zinc 00608101 | −10.09761 | 1.949571 | 0.829256 | 0.347826 | 1.179391 | 7.53 | (His802-Asp838) catalytic dyad |
| Zinc 19702930 | −10.02283 | 1.251246 | 0.738099 | 0.415301 | 1.084544 | 7.22 | Pro676, Arg681 |
| Zinc 20464210 | −10.07625 | 1.203255 | 0.673085 | 0.42716 | 1.115548 | 6.94 | Asp934, His976 |
| Zinc 00329110 | −9.182012 | 1.037448 | 0.612613 | 0.420593 | 0.938919 | 6.84 | (His803-Asp840) catalytic dyad |
| Zinc 00897385 | −9.182680 | 1.401166 | 0.816804 | 0.335443 | 1.102823 | 6.82 | No interaction |
| Zinc 20465875 | −9.769430 | 1.591722 | 0.669213 | 0.41623 | 0.718525 | 6.81 | His131-Asp166 |
| Zinc 00518218 | −9.769608 | 1.081293 | 0.507579 | 0.431319 | 1.298446 | 6.08 | No interaction |
The bold values represent the selected entity.