Proteins interact with small molecules to modulate several important cellular functions. Many
acute diseases were cured by small molecule binding in the active site of protein either by
inhibition or activation. Currently, there are several docking programs to estimate the binding
position and the binding orientation of protein–ligand complex. Many scoring functions were
developed to estimate the binding strength and predict the effective protein–ligand binding.
While the accuracy of current scoring function is limited by several aspects, the solvent …