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AutoDock

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Works With Distributions
  • Debian
  • Fedora
  • Mandriva
  • openSUSE
  • Red Hat Enterprise Linux
  • SUSE Enterprise Linux
  • Ubuntu
  • Xandros
Specifications
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. ** They 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
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