Table 3 The number of known ligands caught in the top 10, 20, and 40 highest-scoring compounds of each VS when docking with Vina only vs. Vina + LigGrep
From: LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates
Protein | Screen type | Top 10 | Top 20 | Top 40 |
|---|---|---|---|---|
HsPARP1 | Vina only | 5/46 | 7/46 | 13/46 |
HsPARP1 | Vina + LigGrep | 7/46 | 11/46 | 19/46 |
HsPin1p | Vina only | 2/27 | 3/27 | 5/27 |
HsPin1p | Vina + LigGrep | 3/27 | 4/27 | 8/27 |
ScHxk2p | Vina only | 2/41 | 4/41 | 6/41 |
ScHxk2p | Vina + LigGrep | 4/41 | 6/41 | 7/41 |