Prediction of the selected model. When comparing Wa-terKit hydration sites within a stringent 1.0 Å cutoff from MD hydration sites, the method was able to achieve on average a recall (TPR, sensitivity) of about 0.59 and a precision (PPV) of about 0.63 (Fig. ). Using a cutoff 1.2 and 1.4 Å (corresponding to a uncertainties up to about half the diameter of a water molecule), the average recall increased to 0.71 and 0.76 and the average precision to 0.76 and 0.81, respectively (Fig. ). These values are very close to those measured across the individual MD simulation replicates, which achieved comparable recalls of 0.64, 0.71 and 0.79 when using a cutoff of 1.0, 1.2 and 1.4 Å, respectively (Fig. ). Interestingly, the precision for MD simulation replicates was about 0.82, 0.87 and 0.92 for 1.0, 1.2 and 1.4 Å cutoffs, respectively.