Based on the above related work, in this study we aimed to identify a new approach, based jointly on ligand features, and ligand-protein interaction scores. While docking scores have been used frequently in particular in high-throughput settings, correlations with quantitative activity are not always a given , which is why in this work instead of docking we used Molecular Mechanics with Generalised Born and Surface Area solvation (MM-GB/SA) scores as a more accurate scoring function of binding affinity . MM-GB/SA includes the interaction between not only ligand and receptor but also receptor and solvent (water) when calculating enthalpy (ΔH), and also entropy (ΔS) . Practically MM-GB/SA is often used in the drug discovery process where better estimates of affinity are needed, which is also why we used it in the current work.