AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
2009/04/27 by Garrett M. Morris, Ruth Huey, William Lindstrom +4 · 57 citations
Computer Science · Immunology and Microbiology · Medicine · #Computational Drug Discovery Methods #HIV Research and Treatment #HIV/AIDS drug development and treatment
paper · doi:10.1002/jcc.21256
openalex publication_date 2009/04/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31
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.
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