AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

GM Morris, R Huey, W Lindstrom… - Journal of …, 2009 - Wiley Online Library
Journal of computational chemistry, 2009Wiley Online Library
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 …
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
Wiley Online Library