Table V.
Summary of the Pocket-Prediction Accuracies of Various Methods. Prediction Accuracy of MolSite for the 48 Target Proteins, Which were Used for the Validation of LIGSITE, PASS, Q-site Finder, and SURFNET, as Shown in Appendix A
| Method | MolSite | MolSite | FIND SITE | LIG SITE | Meta Pocket | LIG SITE | PASS | Q-site Finder | SURFNET |
|---|---|---|---|---|---|---|---|---|---|
| No of Pocketsa | Top 1 | Top 1 | Top 5 | Top 5 | Top 1 | Top 1 | Top 1 | Top 1 | Top 1 |
| Distance (D) | Dc | Dmin | Dc | Dc | Dmin | Dmin | Dmin | Dmin | Dmin |
| D < 8 Åb | 97.92 | 97.92 | — | — | — | — | —s | — | — |
| D < 6 Åb | 97.92 | 97.92 | — | — | — | — | — | — | — |
| D < 5 Åb | 91.67 | 97.92 | — | — | — | — | — | — | — |
| D < 4 Åb | 87.50 | 97.92 | 70.9c | 51.3c | 83.0d | 81.0d | 58.0d | 75.0d | 42.0d |
| D < 3 Åb | 68.75 | 97.92 | — | — | — | — | — | — | — |
The values in this table are in %. This prediction is based on the Savg score. Dc: the distance between the center of the predicted ligand-binding site and the center of the bound ligand. Dmin: the minimum distance between the center of the predicted binding site and any atom of the bound ligand.
Number of pockets indicates the number of predicted pockets used for the analysis. If one of the predicted pockets is correct, then the prediction is counted as a successful prediction.
The 48 target proteins were used.
Reference28.
Reference1.