AutoDockTools: the Graphical User Interface for AutoDock

AutoDockTools, or ADT, is the GUI to set up, launch and analyze AutoDock runs. With ADT, you can:

  • View molecules in 3D, rotate & scale in real time.
  • Add all hydrogens or just non-polar hydrogens.
  • Assign partial atomic charges to the ligand and the macromolecule (Gasteiger or Kollman United Atom charges).
  • Merge non-polar hydrogens and their charges with their parent carbon atom.
  • Set up rotatable bonds in the ligand using a graphical version of AutoTors.
  • Set up the AutoGrid Parameter File (GPF) using a visual representation of the grid box, and slider-based widgets.
  • Set up the AutoDock Parameter File (DPF) using forms.
  • Launch AutoGrid and AutoDock.
  • Read in the results of an AutoDock job and graphically display them.
  • View isocontoured AutoGrid affinity maps.
  • And much, much more…


AutoDockTools is provided as part of MGLTools, for use on Linux, Mac OS X, SGI, or Windows.