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      AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.

      Journal of Computational Chemistry
      Wiley

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          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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          Author and article information

          Journal
          19399780
          2760638
          10.1002/jcc.21256

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