Software:autodock

Autodock

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.
• 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.

• Version: 4.2.5
• Location: /opt/autodock
• Related link: Autodock Home Page
• Help File: Local Autodock Help file
• Statement: Necessary to access the software

• Related Software:
  • NAMD
  • Gromacs
  • Amber
  • CPMD