• Section S7.1 of Supporting Information shows the Pearson's correlation coefficient of various features. Pearson's correlation coefficient is a measure of linear correlation between two variables. The plot reveals that some features, such as molecular weight and the number of valence electrons or the number of atoms that have an obvious linear association, demonstrate a strong positive correlation. • From the hue of the pair plots in Section S7.2 of Supporting Information, it is evident that the distributions of variables for trials with the label 'Pass' are not visually distinct from the distributions of the variables with the label 'Fail'. • Section S7.3 shows a heat map of probability of passing, given a drug-disease pair. This probability is computed as the fraction of the data labeled 'Pass' for the 20 most frequent drug-disease pairs. Some entries are consistent with observations in the literature, such as a high probability of 'Pass' for Sorafenib for carcinoma or Risperidone for anxiety disorders .