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AutoDock

From UABgrid Documentation

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AutoDock is a suite of automated docking tools. It is 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.

In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders.

Project website: http://autodock.scripps.edu/

Load SGE module

The following Modules file should be loaded for this package:

module load autodock/autodock-4.2