AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. MorrisDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037, USARuth HueyDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037William LindstromDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037Michel F. SannerDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037Richard K. BelewDepartment of Cognitive Science, University of California, San Diego, La Jolla, California 92093David S. GoodsellDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037Arthur J. OlsonDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037
2009en
ABI
Аннотация
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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