Software news and updates AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

✍ Scribed by Morris, Garrett M. (author);Ruth, Huey (author);Lindstrom, William (author);Sanner, Michel F. (author);Belew, Richard K. (author);Goodsell, David S. (author);Olson, Arthur J. (author)

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 384 KB
• Volume: 30
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21256

✦ Synopsis

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