Plugging the explicit σ-holes in molecular docking
Language English Country Great Britain, England Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
23257988
DOI
10.1039/c2cc37584b
Knihovny.cz E-resources
- MeSH
- Computer-Aided Design MeSH
- Hydrocarbons, Halogenated chemistry MeSH
- Quantum Theory MeSH
- Ligands MeSH
- Models, Molecular MeSH
- Proteins chemistry MeSH
- Drug Design MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Hydrocarbons, Halogenated MeSH
- Ligands MeSH
- Proteins MeSH
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.
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