AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Top Cited Papers
Open Access
- 27 April 2009
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 30 (16), 2785-2791
- https://doi.org/10.1002/jcc.21256
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, 2009Keywords
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