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Comparison of various energy values (kcal/mol) and IC50 values for RdRp in complex with ligand 2h and ligand 5m.
| Energy | Ligand 2h | Ligand 5m |
|---|---|---|
| Docking energy | −11.8 | −10.5 |
| Interaction energy | −34.8 | −29.3 |
| Association energy (MM/PBSA) | −10.6 | −8.9 |
| Disassociation energy (metadynamics) | −11 | −9.0 |
| Calculated binding free energy | −9.8 | −8.1 |
| Experimental IC50 (μM) | 0.06 | 1.0 |
| Calculated IC50 (μM) | 0.02 | 0.2 |
