For the fingerprints representation we selected three of them: topological torsions (TT) fingerprint, extended connectivity fingeprint and functional connectivity fingerprint, both with a diameter of 6 (ECFP6 and FCFP6, respectively) 51 (Figure ). TT describe four atoms forming a torsion, and the atom type includes the element, the number of nonhydrogen neighbors and number of ⇡ electrons. ECFP6 and FCFP6 encode circular atom environment up to 6 bond length. In ECFP6, atom type includes the element, the number of heavy-atom neighbors, the number of hydrogens, the isotope and ring information. FCFP6 use pharmacophoric features. All of them were generated using the RDKit package, and defined with a length of 1024 bits, since there is proof of a very low number of collisions with this size. For protein representation, raw amino acid sequences were fed to the model (Figure ). As for SMILES strings, these sequences were converted to numerical through one-hot encoding, only that in this case each amino acid was represented by a binary vector of length 20. Amino acid sequences were then padded to the length of the longest target, in this case, 1988.