Chapter 14 - Mean-Force Scoring Functions for Protein–Ligand Binding

Abstract The scoring function is one of the key issues in protein–ligand docking for structure-based drug design. Despite considerable success in the past decades, the scoring problem remains unsolved. Among various types of scoring functions that have been developed, mean-force scoring functions have received considerable attention and significant development due to their good balance between accuracy, universality, and computational speed. In this chapter, we have reviewed the recent advances in mean-force scoring functions for protein–ligand docking. We have also discussed challenges and possible future directions for improving mean-force scoring functions.