• Maximum common substructure (MCS): We computed the MCS between two molecular structures using the RDKit toolkit with the following constraints: the substructure match respects the atom species, the bond orders, as well as the ring bonds, that is ring bonds are only matched to ring bonds. From the computed MCS we extracted the following three metrics: i) MCS ratio, ii) MCS Tanimoto, and iii) overlap coefficient, which are defined as follows, respectively: