For each model, the number of compounds used are stored in a dictionary in the model directory in the supplementary files. For each target ID, molecular descriptors were calculated using MACCS Fingerprint and Morgan2 or ECFP2 fingerprint based on 2048 bits using RDKit. Data was split into 80% for the training set and 20% for the test set, respectively, using scikit-learn library's model_selection module and train_test_split method.