Garrett M. Morris1, Ruth Huey2, William Lindstrom2, Michel F. Sanner2, Richard K. Belew3, David S. Goodsell2, Arthur J. Olson2
1Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037, USA
2Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037
3Department of Cognitive Science University of California, San Diego La Jolla, California 92093
Tóm tắt
AbstractWe 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
