Table 1.
AROC and BEDROC values with respect to docking scores and individual scoring function terms as well as their Pearson correlation with compound mass.
| Score | PCC[a] | AROC | BEDROC |
|---|---|---|---|
| Rank-to-rank[b] | – | 0.76 | 0.70 |
| Rank-to-number[b] | – | 0.75 | 0.69 |
| Rank-to-max[b] | – | 0.73 | 0.69 |
| Mass | 1.00 | 0.74 | 0.52 |
| Vina Score | −0.82 | 0.70 | 0.51 |
| FlexX Lipo | −0.77 | 0.70 | 0.59 |
| eHiTS Strain | −0.73 | 0.73 | 0.58 |
| Glide Evdw | −0.67 | 0.74 | 0.68 |
| Glide Emodel | −0.61 | 0.71 | 0.58 |
| eHiTS Energy | −0.46 | 0.61 | 0.33 |
| Glide Gscore | −0.20 | 0.54 | 0.32 |
| eHiTS Score | 0.01 | 0.50 | 0.17 |
| FlexX Totale | 0.12 | 0.44 | 0.11 |
[a] Pearson correlation coefficients between compound mass and docking sub-score. [b] Consensus scores of the sub-scores Vina Score, FlexX Lipo, eHiTS Strain, and Glide Evdw.