Table 6A.
Binding ligand prediction results on the Huang dataset with Pseudo-Zernike moments.
| Descriptora) | Rank | ADN | BTN | F6P | FUC | GAL | GUN | MAN | MMA | PIM | PLM | RTL | UMP | Average b) | Totalc) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| pocket shape + pocket size (G) | Top1 | 40.0 | 38.5 | 16.7 | 14.3 | 44.4 | 50.0 | 77.8 | 0.0 | 60.0 | 69.2 | 20.0 | 0.0 | 35.9 | 41 |
| Top3 | 80.0 | 69.2 | 58.3 | 85.7 | 97.2 | 83.3 | 83.3 | 40.0 | 80.0 | 96.2 | 80.0 | 53.8 | 75.6 | 81 | |
| Average distance | 3.61 | 4.29 | 3.72 | 5.64 | 3.50 | 3.54 | 4.98 | 5.51 | 4.03 | 4.99 | 6.13 | 4,83 | 4.6 | - | |
| Elec. Potential + pocket size (E) | Top 1 | 40.0 | 0.0 | 0.0 | 0.0 | 47.2 | 25.0 | 66.7 | 0.0 | 60.0 | 38.5 | 40.0 | 15.4 | 27.7 | 31 |
| Top 3 | 70.0 | 7.7 | 66.7 | 78.6 | 77.8 | 66.7 | 83.3 | 30.0 | 100.0 | 65.4 | 40.0 | 38.5 | 60.4 | 64 | |
| Avg. distance | 9.7 | 14.0 | 7.3 | 14.7 | 8.3 | 10.9 | 12.6 | 13.9 | 8.3 | 10.9 | 13.1 | 11.1 | 11.2 | ||
| Pocket shape+ size + electrostatic potential (G+E) | Top 1 | 30.0 | 15.4 | 8.3 | 14.3 | 52.8 | 50.0 | 72.2 | 0.0 | 40.0 | 65.4 | 20.0 | 7.7 | 31.3 | 39 |
| Top 3 | 90.0 | 69.2 | 66.7 | 85.7 | 91.7 | 83.3 | 77.8 | 50.0 | 80.0 | 80.8 | 60.0 | 53.8 | 74.1 | 78 | |
| Avg. distance | 4.48 | 5.69 | 4.95 | 6.95 | 4.41 | 4.49 | 6.45 | 6.89 | 4.74 | 6.11 | 6.92 | 5.73 | 5.7 | ||
| Random retrievald) | Top 1 | 7.0 (σ=7.5) | 6.3 (7.2) | 7.7 (7.6) | 7.0 (5.8) | 16.4 (6.5) | 7.7 (8.5) | 9.7 (6.8) | 7.8 (9.0) | 3.6 (7.7) | 12.6 (6.9) | 3.2 (8.4) | 7.7 (7.1) | 8.1 | 10.0 |
| Top 3 | 18.6 (σ=11.0) | 24.5 (14.7) | 21.7 (12.8) | 25.9 (11.2) | 45.9 (8.1) | 23.2 (11.9) | 28.2 (9.1) | 19.8 (13.3) | 11.6 (13.3) | 34.8 (7.9) | 9.2 (12.8) | 27.6 (13.5) | 24.2 | 27.9 |