Consistent with our understanding of the importance of the bioactivity feature, Stdval, models trained without Stdval show a slight drop (2%) in the accuracy. Further, we find no significant difference between using the median value of bioactivity vis-a-vis, the corresponding min-median-max values. The results obtained with Ki (instead of Stdval) as the bioactivity feature are reported in Section S8.6.1 of Supporting Information. The performances of other machine learning models trained with all the features are presented in Section S8.3 of Supporting Information. Results with the inclusion of the instances labeled 'Fail' from Phase2 trials are reported in Section S.8.7.1 of the Supporting Information.