Plugging the explicit σ-holes in molecular docking

• DOI: 10.1039/c2cc37584b
• Publication Date: 2012-12-14T09:40:15Z
• Authors: Michal Kolář; Pavel Hobza; Agnieszka K. Bron...
• Keywords: Docking (animal); Halogen bond; Protein–ligand docking; Protein ligand

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 ligand and protein is shown be essential. Applying a simple mechanistic model for improved geometries as well bond features, which makes it promising tool future computer-aided drug development.