Table 3: Docked ligands in the order of XP score (1PMQ).
| Pubchemid |
SPscore |
XP score |
Emodel |
Glide energy |
Evdw |
Ecoul |
| 46173525 |
-5.27 |
-14.29 |
-79.45 |
-58.95 |
-19.44 |
-39.51 |
| 53380834 |
-6.12 |
-13.06 |
-0.08 |
-98.38 |
-28.90 |
-37.13 |
| 4487899 |
-6.41 |
-12.98 |
-95.79 |
-81.79 |
-20.02 |
-61.77 |
| 53379838 |
-7.11 |
-12.77 |
-73.91 |
-84.42 |
-27.11 |
-57.31 |
| 178749 |
-5.46 |
-12.48 |
-46.13 |
-51.94 |
-8.89 |
-43.05 |
| 477 |
-5.8 |
-12.4 |
-82.29 |
-64.78 |
-25.11 |
-39.67 |
| 125004 |
-5.47 |
-12.32 |
-68.41 |
-68.04 |
-4.36 |
-63.68 |
| 45479488 |
-5.64 |
-11.99 |
-82.29 |
-64.78 |
-25.11 |
-39.67 |
| 53477671 |
-5.86 |
-11.95 |
-89.23 |
-72.58 |
-10.09 |
-62.50 |
| 10747577 |
-5.73 |
-11.77 |
-68.41 |
-68.04 |
-4.36 |
-63.68 |