autodocksuite

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 \ visualized. This can help, for example, to guide organic synthetic chemists \ design better binders.

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