Table 2.
Effect of the application of consensus binding pose filter in case of using combination of four used software (AutoDock Vina, ICM, LeDock, rDOCK).
| Structures used for CBP | active/inactive | Percentage of active compounds in list (%) | Top 25 | Top 50 | Top 100 |
|---|---|---|---|---|---|
| Initial dataset (no CBP) | 67/1933 | 3.35 | 14 | 24 | 31 |
| 4 structures | 27/350 | 7.16 | 10 | 16 | 19 |
| 4IGH + 6J3C | 30/457 | 6.16 | 12 | 19 | 21 |
| 6J3C | 36/609 | 5.58 | 14 | 17 | 25 |
| 4IGH | 40/758 | 5.01 | 14 | 19 | 26 |
| 5ZF4 | 37/745 | 4.73 | 14 | 17 | 25 |
| 6GK0 | 40/851 | 4.49 | 14 | 18 | 27 |