The set of FDA-approved drugs was downloaded from ZINC15, the SMILES were canonicalized and kekulized and duplicates were removed to obtain a set of 1,213 unique chemical structures. For the EGFR set, all compounds binding to the tyrosine kinase erbB1 with a molecular weight <700 and an annotated IC50 value were downloaded from ChEMBL-31. After SMILES canonicalization and kekulization, duplicates were removed and the 1,500 molecules with the highest ECFP4 Tanimoto similarity to afatinib were selected for the final set. The polymyxin B similarity set was downloaded from ChEMBL-31 by selecting compounds above the 55% ChEMBL similarity threshold with annotated MIC values. The SMILES were canonicalized and kekulized, and duplicates were removed resulting in a final set of 274 structures.