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The binding energy of the top-3 best ranked by FMO-DFTB/PCM and their binding free energy predicted by Autodock Vina.
| Ligand SWEETLEAD ID | Protein Cluster ID | FMO-DFTB/PCM ΔEbind(kcal/mol) | Vina ΔGbind(kcal/mol) |
|---|---|---|---|
| 4752 | 7 | −67.75 | −5.40 |
| 7055 | 11 | −66.78 | −7.60 |
| 4698 | 12 | −66.41 | −7.60 |
