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
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.
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
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 - 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
Arthur J. Olson
This package was debianized by Steffen Moeller <email@example.com> on
Mon, 23 Jul 2007 16:41:48 +02
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