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Calculated binding free energies of the top three hits (kcal/mol).
| Complex | ΔG | ΔE(electrostat.) + ΔE(sol.) | ΔE(VDW) |
|---|---|---|---|
| ZINC12336992 | −16.00 ± 0.19 | 8.3899 | −24.3925 |
| ZINC24751284 | −21.04 ± 0.17 | 10.9063 | −31.9482 |
| ZINC58324738 | −19.70 ± 0.18 | 9.5605 | −29.2571 |
