In the first step, CFPs of 1,024 values have been calculated for both ChEMBL dataset and DrugBank prediction set . The dataset was splitted into 80%-10%-10% trainingvalidation-test subsets using RandomStratifiedSplitter. The training and validation subset were used to find the best hyperparameters for the FCNN with 1,000 neurons. The test set was used to verify the performance of the best model for each task/protein target (see Supplementary Table ). The area under the receiver operating characteristic (AUROC) test was between 0.935 and 1.000 (mean = 0.989; standard deviation (SD) = 0.019).