When we analyze the performance for 'Fail' for top therapeutic categories, the Alimentary tract and metabolism show a better performance with a mean Recall of 0.85 than Cardiovascular (0.80) and Nervous System (0.60). The mean recall score for other therapeutic categories is presented in Section S8.4 of the Supporting Information. With this cross-validation scheme, the performance of other classifiers is shown in Section S8.5 of the Supporting Information. In Section S8.6.2 of Supporting Information, we report the results when Ki is used as a bioactivity feature. Results of the models trained on data set with the inclusion of Phase2 trials labeled 'Fail', are available in Section S.8.7.2 of the Supporting Information.