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AutoDock

AutoDock  is  an  automated  procedure  for  predicting  the  interaction  of  ligands  with biomacromolecular  targets. It is a suite of automated docking tools, designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure. AutoDock 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein; autogrid pre-calculates these grids. AutoDock 4 is free and is available under the GNU General Public License.

AutoDock has applications in:

  • X-ray crystallography;
  • Structure-based drug design;
  • Lead optimization;
  • Virtual screening (HTS);
  • Combinatorial library design;
  • Protein-protein docking;

Chemical mechanism studies.

For more information please refer to: original document

 

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