Secondly, for all the molecules that passed the chemical-physical property filters, we calculated the GBVI/WSA ΔG score as the predicted binding affinity for each compound-protein pair in MOE . The GBVI/WSA ΔG score is a forcefield-based scoring function that estimates the free energy of binding for the ligand in a given pose. It has been trained using the MMFF94x and AMBER99 forcefields on a training set of 99 protein-ligand complexes from the SIE dataset . The functional form of the GBVI/WSA ΔG score is a sum of terms: