where TP (true positive) is the number of correctly placed water molecules within 1.0 Å of a hydration site found in the MD simulations; FN (false negative) is the number of predicted hydrations in the MD simulation without an equivalent found by WaterKit and FP (false positive) the number of hydration sites found by the WaterKit simulation but not in the MD simulation. The precision (PPV) provides the fraction of hydration sites found by WaterKit that are also present in MD simulations. The sensitivity (TPR) provides the fraction of hydration sites present in MD simulations that are also found by WaterKit. Sensitivity and precision were reported for both all hydration sites found in the ligand binding site.