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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2760638 | PMC |
| http://dx.doi.org/10.1002/jcc.21256 | DOI Listing |
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
J Comput Chem
December 2009
Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037, USA.
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.
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