Table 6. Performance against Fpocket and NS-Volume on the LP Bound Database.
| algorithm | Top1 | Top3 | Top10 | LC | PC |
|---|---|---|---|---|---|
| Score Thresholds: LC ≥ 50%, PC ≥ 20% | |||||
| Fpocket | 68.4 | 89.5 | 93.0 | 96.3 | 63.9 |
| NS-Volume | 68.4 | 84.2 | 91.2 | 94.7 | 83.6 |
| SiteFerreta | 64.9 | 77.2 | 94.7 | 97.0 | 60.5 |
| Score Thresholds: LC ≥ 50%, PC ≥ 50% | |||||
| Fpocket | 50.9 | 73.7 | 73.7 | 96.8 | 72.7 |
| NS-Volume | 59.7 | 75.4 | 82.5 | 94.7 | 88.7 |
| SiteFerret - NESTED EVALUATIONb | 63.2 | 75.4 | 93.0 | 94.6 | 75.6 |
| SiteFerret - SINGLE POCKET EVALUATION | 36.8 | 45.6 | 64.9 | 85.9 | 86.9 |
a
92.6% of top3 subpockets hit the ligands. The nested evaluation here would not bring benefits (all master pockets hit without “help”) from their subpockets.
b
21.1% of hits were realized thanks to subpockets matching.