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A summary of the online-based docking tools used with the predicted measurements of binding energy
| Docking software | Measurement | ||||
|---|---|---|---|---|---|
| HADDOCK |
Binding affinityΔG: (kcal mol−1) = − 15.6 Kd prediction: Kd (M) at 25.0 ℃ = 3.9E-12 |
||||
| PatchDock | ACE: 467.23 | ||||
| FireDock | Global energy: − 40.88 | ||||
| HawkDock | Binding free energy of complex: − 25.05 (kcal/mol) | ||||
| ClusPro | Cluster | Members | Representative | Weighted score | |
| 0 | 54 | Centre | − 859.2 | ||
| Lowest Energy | − 915.7 | ||||
