For all purposes of the study, we use compounds extracted from the publicly-available ChEMBL database . Specifically, all compounds considered in this study come from a pool where the following filters were applied: their molecular weight was between 200 and 1000 g mol -1 , their drug likeness (QED) between 0.2 and 0.9 and up to 2 ruleof-five violations. Additionally, all retrieved compounds were checked so that they could successfully be read by the RDKit package, and subsequently standardized, which included removal of salts, tautomer normalization, and atom neutralization via O'Boyle's nocharge code. For the second prelimi-nary study round and subsequent production rounds (see Section 2.2), the NIBR substructure filters were also applied, and compounds with more than 10 rotatable bonds or 3 fused rings were removed, which resulted in a final pool of 1, 831, 052 molecules.