Supported Applications


  • Description

    a molecular docking application used to a) predict binding modes of small molecule-protein complexes; b) search databases of ligands for compounds that inhibit enzyme activity, bind a particular protein, bind nucleic acid targets; c) examine possible binding orientations of protein-protein and protein-DNA complexes; d) help guide synthetic efforts by examining small molecules that are computationally derivatized. Dock is offered in the SBGrid collection in two iterations, Dock 3 and Dock 6.

  • Usage Notes

    Please note that Dock 3 version 3.7-beta4 is available via version override.

  • Installation

    Use the following command to install this title with the CLI client: $ sbgrid-cli install dock Copy to clipboard
  • Primary Citation*

    D. Moustakas, P. Lang, S. Pegg, E. Pettersen, I. Kuntz, N. Brooijmans, and R. Rizzo. 2006. Development and validation of a modular, extensible docking program: DOCK 5. J Comput Aided Mol Des. 20: 601-619.

    • *Full citation information available through

  • Webinars

    Topic: DOCK: Where it is and where its going
    Presenter: Trent Balius, Ph.D. , Postdoctoral Scholar, Shoichet Lab, University of California, San Francisco

    Recorded on June 20, 2017
    Host: Jason Key

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  6.9_mpi
    OS X INTEL:  6.9_mpi

  • Other Versions

      Linux 64:

      6.9, 6.8, 6.5, 3.7-beta4, 3.7.2rc1
    • OS X INTEL:

      6.9, 6.8, 6.5, 6.0
  • Developers

    John Irwin, Scott Brozell