Difference between revisions of "Software:autodock"

Revision as of 17:14, 27 May 2016 (view source) Hasch (Talk | contribs) (Created page with "== Autodock == {| style="border-spacing: 8px;" AutoDock is a suite of automated docking tools. It is designed to predict how small molecules, such as substrates or drug candi...")		Revision as of 17:15, 27 May 2016 (view source) Hasch (Talk | contribs) (→‎Autodock) Newer edit →
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	* '''Location''':  /opt/autodock		* '''Location''':  /opt/autodock
	* '''Related link''': [http://autodock.scripps.edu/ Autodock Home Page]		* '''Related link''': [http://autodock.scripps.edu/ Autodock Home Page]
−	* '''Help File''': [[FAQ:Autodock|Autodock FAQ file]]	+	* '''Help File''': [[HowTo:autodock|Local Autodock Help file]]
	* '''Statement''': [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_statement.pdf Necessary to access the software]		* '''Statement''': [http://www.hpcvl.org/sites/default/files/hpvcl_autodock_statement.pdf Necessary to access the software]
	|}		|}

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Revision as of 17:15, 27 May 2016

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