Table 1.
Indicators of enrichment quality for five systems utilizing the full EPS generated using Limoc (LE = Limoc Ensemble) and a static apo or holo protein structure: EF1 (percentage of ranked actives at 1% of the ranked decoys), EF10 (at 10% of the ranked decoys), EF20 (at 20% of the ranked decoys), AUC (area under the curve) and log-AUC (area under the curve using logarithmic scale for the x-axis).
| AChE | CDK2 | DHFR | ERa | Thrombin | ||||||
|---|---|---|---|---|---|---|---|---|---|---|
| apo | LE | apo | LE | apo | LE | holo | LE | apo | LE | |
| EF1 | 2.80 | 3.70 | 6.90 | 5.60 | 8.82 | 12.8 | 37.3 | 40.3 | 5.60 | 8.30 |
| EF10 | 2.80 | 1.40 | 2.78 | 2.64 | 2.25 | 4.80 | 6.27 | 5.52 | 1.39 | 3.89 |
| EF20 | 2.43 | 1.45 | 1.95 | 2.10 | 2.11 | 3.68 | 3.58 | 3.16 | 0.97 | 2.99 |
| AUC | 0.61 | 0.58 | 0.56 | 0.56 | 0.71 | 0.85 | 0.82 | 0.82 | 0.40 | 0.71 |
| logAUC | 0.22 | 0.19 | 0.23 | 0.23 | 0.27 | 0.38 | 0.53 | 0.52 | 0.14 | 0.30 |