The introduction of 3D descriptors provided improved model accuracy, which was further enhanced when augmenting the conformers by three times (Fig ). 25 features from MORSE 21 , 30 from RDF 22 and 8 from WHIM descriptors were extracted using recursive feature elimination (RFE) as explained below. Combined with our base set of GCM and topological descriptors, this gave us a total of 123 descriptors. In addition, we balanced the classes through further conformer copies, with the aim of remedying the issue of unbalanced data.