In terms of energy estimates, the average performance of the best WaterKit model (Fig. , AP polar / Vina / 100 min. steps) in predicting individual thermodynamic components across the entire dataset using the most stringent distance cutoff (1.0 Å) was the highest for E sw and ∆G (r 2 > 0.70), and the lowest for E ww (r 2 < 0.4).