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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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
2013
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| In: |
Chemical communications
Year: 2012, Volume: 49, Issue: 10, Pages: 981-983 |
| ISSN: | 1364-548X |
| DOI: | 10.1039/C2CC37584B |
| Online Access: | 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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| Author Notes: | Michal Kolář, Pavel Hobza and Agnieszka K. Bronowska |
| Summary: | 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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| Item Description: | First published: 14 Dec 2012 Gesehen am 25.03.2021 |
| Physical Description: | Online Resource |
| ISSN: | 1364-548X |
| DOI: | 10.1039/C2CC37584B |