Revisiting and re-computing the X-score scoring function

Abstract

Includes bibliographical references.Scoring functions seek to compute in different ways protein-ligand binding energies by summing together the individual pairwise atomic interaction energies observed in crystal structures between the protein and the bound ligand. To date though, accurate prediction remains a big challenge since existing scoring functions fail to reproduce known binding energies with a sufficient degree of accuracy and robustness. To overcome this problem, we assign a discrete weighting to the individual atomic interaction to account for entropic desolvation factors on ligand binding. We thereafter re-compute the revised scoring function and test the output against multiple sets of data to examine the robustness of the heuristic weightings used