EX ) was calculated following the Hybrid Variation-Perturbation Theory (HVPT) as the difference between the first order Heitler-London energy and the first-order electrostatic term, based on the HF/def2TZVP wavefunction obtained with counterpoise correction to alleviate the basis set superposition error . The total binding energy of a given compound was computed as the sum of interaction energy values obtained for amino acid residue-ligand dimers. The remaining calculation details are presented in SI.