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Binding Free Energy Comparison Between the Experimentala Values and AutoDock’s Predicted Values of the Ligands. Experimental Values are Converted from EC50 Values in Table 1
| Ligands | Binding free energy (∆Gbind) (kcal/mol) | |
|---|---|---|
| AutoDock (predicted) | Experimental | |
| 7 | -9.7 | -9.3 |
| 9 | -9.4 | -9.6 |
| 10 | -9.0 | -8.5 |
| 13 | -9.1 | -9.2 |
| 16 | -9.3 | -6.5 |
| 17 | -9.7 | -7.1 |
| 18 | -8.5 | -7.5 |
| 19 | -9.3 | -9.2 |
| 20 | -8.2 | -9.2 |
| 21 | -7.7 | -8.2 |
