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.
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