Flexible protein‐ligand docking using the Fleksy protocol |
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| Authors: | Markus Wagener Jacob de Vlieg Sander B Nabuurs |
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| Institution: | 1. Department of Molecular Design and Informatics, MSD, Oss, The Netherlands;2. Computational Drug Discovery, Center for Molecular and Biomolecular Informatics, Nijmegen Center for Molecular Life Sciences, Radboud University Nijmegen Medical Center, Nijmegen, The Netherlands |
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| Abstract: | Considering protein plasticity is important in accurately predicting the three‐dimensional geometry of protein‐ligand complexes. Here, we present the first public release of our flexible docking tool Fleksy, which is able to consider both ligand and protein flexibility in the docking process. We describe the workflow and different features of the software and present its performance on two cross‐docking benchmark datasets. © 2012 Wiley Periodicals, Inc. |
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| Keywords: | docking induced fit modeling protein ligand |
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