The rest of the representations encoded protein ligand interactions. The PLEC fingerprints were constructed by means of the Open Drug Discovery Toolkit v0.7 to represent the number and type of contacts between the ligand and each protein residue from the 4D09 crystal structure. Additionally, we also used a pair of representations composed of both electrostatic and van der Waals interaction energies between the ligand and each protein residue within 1.5 nm of any ligand in the library. Both were computed with Gromacs 2021.1 , the Amber99SB*-ILDN force field for the protein, and GAFF 1.9 force field for ligands. The energies were evaluated at two different cutoff values: 1.1 nm for the MDenerg representation and 5.1 nm for MDenerg-LR repre-sentation.