Table 4 Top scoring compounds screened using the selected pharmacophore hypothesis
From: Mechanistic insights into mode of action of novel natural cathepsin L inhibitors
Compound ID | XP score | Align Score | Vector Score | Volume Score | Fitness | Predicted activity (using 3D QSAR model) |
|---|---|---|---|---|---|---|
ZINC08764437 | -7.972908 | 1.195091 | 0.567087 | 0.348039 | 0.919217 | 5.729 |
ZINC03846634 | -7.575686 | 0.974276 | 0.229897 | 0.310700 | 0.728700 | 5.750 |
ZINC03846477 | -7.222795 | 0.996626 | 0.614281 | 0.438287 | 1.222046 | 5.701 |
ZINC35415799 | -7.173709 | 0.887849 | 0.369075 | 0.334232 | 0.963432 | 5.760 |
ZINC13570446 | -7.071575 | 0.961697 | 0.405166 | 0.327059 | 0.930810 | 5.7553 |
ZINC13570446 (conformer) | -7.054554 | 0.628301 | 0.303334 | 0.325527 | 1.105277 | 5.790 |