Fig. 7: Impact of core positioning on ΔG prediction for the ligand 2h in the P38α system.
From: Automated relative binding free energy calculations from SMILES to ΔΔG
The vanilla Vina pose delivers an accurate free energy prediction compared to the experimental value of −9.7 ± 0.2 kcal mol−1, despite the inverted core (circled) compared to the modelled pose.
