title: 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.
authors.affiliation: Institute of Organic Chemistry and Biochemistry and Gilead Science Research Center, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 16610 Prague 6, Czech Republic.
authors.forename: Michal
authors.initials: M
authors.lastname: Kolář
authors.forename: Pavel
authors.initials: P
authors.lastname: Hobza
authors.forename: Agnieszka K
authors.initials: AK
authors.lastname: Bronowska
mesh_terms: D017076:Computer-Aided Design; D015195:Drug Design; D006846:Hydrocarbons, Halogenated / Q000737:chemistry; D008024:Ligands; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D006846:Hydrocarbons, Halogenated; D008024:Ligands; D011506:Proteins