Table 6.
eHiTs performance with de novo solvent placement
| PDB ID | W− top posea RMSD (Å) | W+ top poseb RMSD (Å) | W− best pose ranka (RMSD (Å)) | W+ best pose rankb (RMSD (Å)) | W− correct posesa in top 50 | W+ correct posesb in top 50 | W− correct posesa in top 10 | W+ correct posesb in top 10 |
|---|---|---|---|---|---|---|---|---|
| 1DBO | 3.14 | 4.58 | 13 (1.67) | 4 (1.46) | 3 | 4 | 2 | 2 |
| 1OJN | 5.79 | 6.83 | 41 (1.32) | 46 (1.51) | 4 | 8 | 3 | 5 |
| 1RWH | 9.35 | 1.99 | 19 (2.56) | 42 (1.68) | 2 | 4 | 0 | 1 |
| 1G5N | 10.97 | 5.71 | 38 (5.68) | 43 (4.53) | 0 | 0 | 0 | 0 |
| 1T8U | 11.25 | 3.27 | 50 (4.91) | 37 (2.92) | 0 | 6 | 0 | 2 |
| 3E7J | 11.47 | 1.65 | 18 (2.02) | 8 (0.89) | 1 | 9 | 0 | 8 |
| 2HYU | 11.00 | 4.99 | 41 (6.62) | 49 (3.31) | 0 | 3 | 0 | 1 |
| 2BRS | 7.74 | 5.42 | 4 (2.07) | 28 (2.05) | 5 | 4 | 3 | 1 |
| 1BFB | 11.53 | 7.15 | 50 (5.57) | 30 (5.55) | 0 | 0 | 0 | 0 |
| 3IN9_1 | 6.43 | 5.57 | 44 (4.37) | 48 (4.22) | 0 | 0 | 0 | 0 |
| 3IN9_2 | 5.47 | 7.59 | 32 (2.98) | 27 (4.15) | 1 | 0 | 0 | 0 |
| Mean | 8.55 ± 2.98 | 4.97 ± 1.98 | 32 (3.61 ± 1.87) | 33 (2.93 ± 1.53) | 1.5 | 3.5 | 0.7 | 1.8 |
aDocking runs without explicit solvent
bDocking runs with explicit solvent