Figure 4. The distribution of energies of water molecules displaced by polar groups (purple) and by non-polar atoms (black) for the hydrogen bond score (A), hydrophilicity score (B) and the lipophilicity score (C).

Overlaid are the distributions of energies of conserved water molecules (dashed orange) and displaced water molecules (dashed cyan). While each score can be used individually to classify water molecules, to obtain the accuracies shown in Table 6, all scores must be included in the machine learning classifier.