) and described using Hellberg's zscales. For the assay descriptor condition, we included additional assay descriptions (as described in the section "Assay descriptors"). Finally, high correlation (> 0.8) and low variance (< 0.05) filters were applied to the resulting descriptors from the training set to keep the most informative features. We compared two splitting methods for training set (90%) and test set (10%) creation, based on either a random split or a scaffold split (at the molecule level).