, where K = 96 and L = 96 -71 = 25. The subscript exp is used to indicate that this data comes purely from experiment. We use supervised learning to extend the datasets D K f,exp and D K c,exp to include measurements for all 270 candidate inhibitors. We first train a classifier, which is trained on the data in D K c,exp and makes predictions binary predictions on the remaining 270 -96 = 174 candidates. The NGBoost algorithm is used for supervised learning. NGBoost is a flexible, scalable approach which generalizes gradient boosting to probabilistic regression. Extended-connectivity fingerprints (ECFPs) 9 with a radius of 3 and dimension of 1024 represent the inhibitor's molecular structures, i.e. The pIC50 is the negative base 10 logarithm of the IC50.