MM-GBSA calculations have more detailed representation of the underlying physics at play than docking scores and literature work from other groups suggested they would be more accurate . So it was perhaps surprising that there was not any improvement in the affinity estimation with the MM-GBSA rescoring. We also saw that there was no correlation between the AutoDock4 scores and MM-GBSA scores (Kendall's τ equal to -0.06 ± 0.05). These findings prompted us to investigate more about our protocol to check whether any change in the simulation conditions could improve the results.