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Issue 10, 2013
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Plugging the explicit σ-holes in molecular docking

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Abstract

A novel approach in molecular docking was successfully used to reproduce proteinligand 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 proteinligand geometries as well as halogen bond features, which makes it a promising tool for future computer-aided drug development.

Graphical abstract: Plugging the explicit σ-holes in molecular docking

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Publication details

The article was received on 18 Oct 2012, accepted on 12 Dec 2012 and first published on 14 Dec 2012


Article type: Communication
DOI: 10.1039/C2CC37584B
Citation: Chem. Commun., 2013,49, 981-983
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    Plugging the explicit σ-holes in molecular docking

    M. Kolář, P. Hobza and A. K. Bronowska, Chem. Commun., 2013, 49, 981
    DOI: 10.1039/C2CC37584B

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