Both models were retrained in the entire dataset and applied to predict the activity class of the compounds generated by de novo design, and their DM was calculated. The number of compounds predicted as active for each quartile and dataset are summarized in Table and Table for SVM + RDK and FFNN + Morgan, respectively. Overall, most of the compounds generated by de novo design were distant to the training set, with just two of them falling in Q2, 63 of them falling in Q3, and 7842 falling in Q4.