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AutoDock


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OS: Linux, Windows, Mac, ...

License: Freeware. GPL





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 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.

We have also developed a graphical user interface called AutoDockTools, or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings.

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.

http://autodock.scripps.edu/



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