Areas under the ROC curve were calculated from the thresholds following the rank order of each scoring method. For static evaluations, the ΔΔGQB threshold was set as the relation of the differences in ΔGQB and the absolute value, to use it regardless of the overall magnitude of the values. We selected 0.5 as the threshold (i.e., pairs of compounds where the ΔΔGQB was higher than half the minimum ΔGQB). Due to the imbalanced nature of the data set (15% cliffs vs. 85% non-cliff pairs), performance was evaluated using the Matthews correlation coefficient (MCC), calculated as shown in equation 2.