The RF model using both ECFP4 and MM-GB/SA score as input features resembles in its metrics the RF model using only ECFP4 fingerprints. Specifically, this model had high values for ROC-AUC (0.833), averaged accuracy (0.765), precision (0.779), specificity (0.862), and a relatively low value for sensitivity (0.640). Nevertheless, the ROC-AUC was 0.833, which is both a better value than that reported in previous studies, as well as the best value obtained here. The ROC-AUC and averaged accuracy of 5-fold CV of this model were 0.823 and 0.741, which were similar to those in the hold-out test set, and hence this model had little concern regarding overfitting.