Automated Protein-ligand (flexible) docking using AutoDock 3.0.5 and AutoDockTools (ADT)

AutoDock is a software suite from Prof. Arthur J. Olson's lab in Scripps Research Institute, CA. This software is used for modeling small molecule such as drug molecule binding to three dimensionally known receptor molecules. The current version of AutoDock (3.05) uses Genetic Algorithm (GA) as a popular option for the conformational search in addition to the conventional Simulated Annealing method. Dr. Micheal Sanner from Scripps Research Institute has developed a Graphical User Interface (GUI) using Python language, and is called AutoDockTools (ADT). ADT is used to prepare, run and analyze the AutoDock simulations, and, in addition has several features necessary for general modeling studies. ADT provides the graphical user interface (GUI) to AutoDock and makes it user-friendly.

AutoDock and ADT have been installed and available under SGI platform.

Useful links

  • Want to know how to use AutoDock in ABCC? Click here (Local Link)
  • Local copy of the AutoDock user-manual in post-script format is available at: /usr/local/fbscapp/autodockroot/AutoDock3.0.5_UserGuide.ps (Local Copy)
  • More information about using ADT in ABCC can be obtained by clicking here (Local Link)
  • Class-notes and tutorials from the recently taught class, "Protein-Ligand using AutoDock" (Local Link)
  • Home-page of AutoDock (External Link)
  • AutoDockTools tutorial (External Link)
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