Table 3.
The ten top docked poses of 1IR3 and ellagic acid by PatchDock
| Rank | Solution number | Global energy | Attractive van der Waal forces | Repulsive van der Waal forces | Atomic contact energy (kcal/mol) |
|---|---|---|---|---|---|
| 1 | 6 | − 22.24 | − 14.09 | 2.38 | − 3.42 |
| 2 | 4 | − 22.42 | − 15.01 | 2.48 | − 1.96 |
| 3 | 2 | − 22.10 | − 15.17 | 5.22 | − 2.48 |
| 4 | 1 | − 20.50 | − 14.32 | 3.06 | − 1.74 |
| 5 | 3 | − 19.89 | − 14.13 | 4.05 | − 2.27 |
| 6 | 8 | − 19.84 | − 15.72 | 5.14 | − 1.79 |
| 7 | 5 | − 17.61 | − 14.42 | 11.06 | − 3.34 |
| 8 | 7 | − 11.88 | − 7.61 | 1.62 | − 3.37 |
| 9 | 10 | − 11.12 | − 8.81 | 2.98 | − 1.08 |
| 10 | 9 | − 8.86 | − 8.25 | 2.26 | 0.14 |