Two fingerprint methods-ECFP and MACCS keys 36 -were used to generate a feature vector from a molecule. In addition to the fingerprints, various molecular descriptors calculated by RDkit were included 37 as well. These molecular features were generated from the SMILES representations of molecules. The used molecular descriptors are listed in supplementary information. ECFP is a topological fingerprint for molecular characterization that accounts for the relationships between molecular substructure efficiently. The generation procedure of ECFP systematically records the neighborhood of each non-hydrogen atom into multiple circular layers up to a given diameter as integer identifiers. All these atomcentered substructural identifiers are then mapped into a fixed-length binary representation using a hashing function. The MACCS keys are binary codes that identify the presence of 166 pre-determined molecular sub-structures. Additional molecular descriptors related to the overall topology or the physicochemical properties of a molecule, such as molecular weight or the fraction of sp3 carbon, were included in input features.