In lead optimization, one may be interested in increasing potency. Docking scores are often used as a crude proxy for binding free energies and thus, it would be straightforward to simply consider compounds exhibiting good scores. However, accurate prediction of binding free energies is often beyond the scope of these scoring functions and there is no guarantee the aforementioned approach will yield novel leads with enhanced potency. Instead, identifying a docking configuration that displays good correlation between docking scores and experimental binding affinities for a calibration set can guide iterative lead compound selection and bolster confidence in the results. The Spearman (𝜌)