AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility |
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| Authors: | Garrett M. Morris Ruth Huey William Lindstrom Michel F. Sanner Richard K. Belew David S. Goodsell Arthur J. Olson |
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| Affiliation: | 1. Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037;2. Department of Cognitive Science, University of California, San Diego, La Jolla, California 92093 |
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| Abstract: | We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand‐protein complexes and a cross‐docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid‐based docking method and a modification of the flexible sidechain technique. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2009 |
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| Keywords: | AutoDock computational docking protein flexibility covalent ligands computer‐aided drug design |
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