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- Title
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
- Authors
Morris, Garrett M; Huey, Ruth; Lindstrom, William; Sanner, Michel F; Belew, Richard K; Goodsell, David S; Olson, Arthur J
- 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.
- Publication
Journal of computational chemistry, 2009, Vol 30, Issue 16, p2785
- ISSN
1096-987X
- Publication type
Journal Article
- DOI
10.1002/jcc.21256