Plugging the explicit σ-holes in molecular docking

Abstract

A novel approach in molecular docking was successfully used to reproduce protein–ligand experimental geometries. When dealing with halogenated compounds the correct description of halogen bonds between the ligand and the protein is shown to be essential. Applying a simple molecular mechanistic model for halogen bonds improved the protein–ligand geometries as well as halogen bond features, which makes it a promising tool for future computer-aided drug development.