Plugging the explicit σ-holes in molecular docking
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...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
2013
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| In: |
Chemical communications
Year: 2012, Jahrgang: 49, Heft: 10, Pages: 981-983 |
| ISSN: | 1364-548X |
| DOI: | 10.1039/C2CC37584B |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/C2CC37584B Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2013/cc/c2cc37584b 
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| Verfasserangaben: | Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska |
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| 520 | |a 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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