Table 1.
Data Set |
VS Methods | Enrichment Factor 5% |
Enrichment Factor 10% |
TPR at 5% FPR |
TPR at 10% FPR |
AUROC | p-value | |||
---|---|---|---|---|---|---|---|---|---|---|
Random | MM/PBSA _ΔG |
Gold_Score /NHA |
Gold_Score | |||||||
Complete set | MM/PBSA_LE | 1.60 | 1.55 | 0.25 | 0.39 | 0.70 | <0.01* | 0.76 | <0.01* | <0.01* |
MM/PBSA_ΔG | 1.60 | 1.70 | 0.24 | 0.36 | 0.70 | <0.01* | <0.01* | <0.01* | ||
GOLD_Score/NHA | 0.60 | 0.72 | 0.03 | 0.06 | 0.35 | 1.00 | <0.01* | |||
GOLD_Score | 0.60 | 0.72 | 0.02 | 0.06 | 0.55 | 0.10 | ||||
65 compound subset | MM/PBSA_LE | 3.25 | 3.25 | 0.6 | 0.6 | 0.78 | <0.01* | 0.24 | 0.03* | <0.01* |
MM/PBSA_ΔG | 3.25 | 2.79 | 0.50 | 0.60 | 0.79 | <0.01* | 0.03* | <0.01* | ||
GOLD_Score/NHA | 2.17 | 2.79 | 0.30 | 0.30 | 0.70 | <0.01* | 0.01* | |||
GOLD_Score | 2.17 | 1.39 | 0.15 | 0.2 | 0.66 | 0.01* |
A one-side p-value is shown for comparison of AU-ROCs with random, a two-sided p-value is shown for each pair, and those below 0.05 are marked with an asterisk to emphasize significance at the 95% level.