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pre-calculate binding of ligands to their receptor

The AutoDockSuite addresses the molecular analysis of the docking of a smaller chemical compounds to their receptors of known three-dimensional structure.

The AutoGrid program performs pre-calculations for the docking of a ligand to a set of grids that describe the effect that the protein has on point charges. The effect of these forces on the ligand is then analysed by the AutoDock program.

Package version:4.2.3-2


AutoGrid README $Id: README,v 1.4 2009/05/29 20:53:16 rhuey Exp $

What is 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 actually consists of two main programs: AutoDock performs
the docking of the ligand to a set of grids describ


What's new?
June 1, 2009

AutoDock 4.2 is faster than earlier versions, and it allows sidechains in
the macromolecule to be flexible. As before, rigid docking is blindingly
fast, and high-quality flexible docking can be done in around a minute.
Up to 40,000 rigid dockings can be done in a day on one cpu.

AutoDock 4.2 now has a free-energy scoring function that is based on a
linear regression anal


AUTOGRID(1)                                              AUTOGRID(1)

       autogrid - preparing protein and ligand for AutoDock analysis

       autogrid4 [options] -p gridparameterfile

       AutoGrid  prepares  a 3D grid representation of the non-cova‐
       lent interaction energies that various user-specified  ligand
       atom  types  will  experience  aroun


autodocksuite (4.2.3-2) unstable; urgency=low

  * Recompilation with gcc-4.6
  * Yet no link time o


Garrett M. Morris
David S. Goodsell
Ruth Huey
Arthur J. Olson


This package was debianized by Steffen Moeller <> on
Mon, 23 Jul 2007 16:41:48 +02

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