Difference between revisions of "Software:autodock"
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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 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 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. |
| − | * AutoDock Vina does not require choosing atom types and pre-calculating grid maps for them. Instead, it calculates the grids internally, for the atom types that are needed, and it does this virtually instantly. There also is a GUI called AutoDockTools (ADT), which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings. | + | * AutoDock '''Vina''' does not require choosing atom types and pre-calculating grid maps for them. Instead, it calculates the grids internally, for the atom types that are needed, and it does this virtually instantly. There also is a GUI called AutoDockTools (ADT), which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings. |
