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PostDock: A novel visualization tool for the analysis of molecular docking

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Computing and Visualization in Science

Abstract

“PostDock”, a new visualization tool for the analysis and comparison of molecular docking results is described. It processes a docking results database and displays an interactive pseudo-3D snapshot of multiple ligand docking poses such that their docking energies and docking poses are visually encoded for rapid assessment. The docking energies are represented by a transparency scale whereas the docking poses are encoded by a color scale. The applications of PostDock for ligand–protein docking and for a novel molecular design approach termed “reverse-docking” are presented.

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Authors and Affiliations

  1. Department of Chemistry, University of New Brunswick, Fredericton, NB, Canada, E3B 5A3

    E. Ashley Wiley & Ghislain Deslongchamps

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  1. E. Ashley Wiley
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  2. Ghislain Deslongchamps
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Correspondence to Ghislain Deslongchamps.

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Communicated by G. Wittum.

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Wiley, E.A., Deslongchamps, G. PostDock: A novel visualization tool for the analysis of molecular docking. Comput. Visual Sci. 12, 1–7 (2009). https://doi.org/10.1007/s00791-006-0042-9

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  • DOI: https://doi.org/10.1007/s00791-006-0042-9

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