Table 1. Success rates of identifying the “native” or “near-native” conformations under different RMSD cutoffs.
| Scoring Functiona | 1.0Å | 1.5Å | 2.0Å | 2.5Å | 3.0Å |
|---|---|---|---|---|---|
| SPA | 78.5 | 83.1 | 84.7 | 87.6 | 93.2 |
| GOLD/ASP | 69.3 | 79.2 | 82.5 | 85.2 | 89.1 |
| DS/PLP1 | 65.0 | 72.1 | 75.4 | 78.7 | 84.2 |
| DrugScorePDB/PairSurf | 62.8 | 69.4 | 74.3 | 77.6 | 81.4 |
| GlideScore/SP | 54.6 | 64.5 | 73.2 | 76.0 | 84.7 |
| DS/LigScore2 | 54.1 | 62.8 | 71.6 | 75.4 | 80.3 |
| GOLD/ChemScore | 54.6 | 62.8 | 70.5 | 71.6 | 79.2 |
| GOLD/GoldScore | 51.9 | 61.2 | 68.9 | 72.1 | 80.9 |
| X-Score1.2/HMScore | 51.4 | 59.6 | 68.3 | 72.1 | 78.1 |
| SYBYL/F-Score | 54.6 | 61.7 | 64.5 | 68.3 | 73.8 |
| SYBYL/ChemScore | 40.4 | 49.7 | 60.1 | 65.6 | 71.6 |
| DS/Ludi2 | 41.5 | 48.6 | 57.4 | 61.7 | 67.2 |
| SYBYL/PMF-Score | 37.2 | 41.5 | 48.1 | 53.0 | 56.8 |
| DS/Jain | 25.7 | 36.1 | 44.8 | 54.6 | 64.5 |
| DS/PMF | 32.2 | 36.1 | 43.7 | 47.5 | 53.6 |
| SYBYL/G-Score | 25.1 | 35.5 | 41.5 | 48.6 | 56.3 |
| SYBYL/D-Score | 15.3 | 23.5 | 30.6 | 39.3 | 47.5 |
aThe results except SPA are obtained from the literature24.