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autogrid

pre-calculate binding of ligands to their receptor

Variants:
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.

Homepage:
Package version:4.2.3-1
Architecture:i386
Distribution:Debian
Filename:autogrid_4.2.3-1_i386.deb

/usr/share/doc/autogrid/README

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
more»

/usr/share/doc/autogrid/NEWS.gz

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
more»

/usr/share/man/man1/autogrid4.1.gz

AUTOGRID(1)                                              AUTOGRID(1)



NAME
       autogrid - preparing protein and ligand for AutoDock analysis

SYNOPSIS
       autogrid4 [options] -p gridparameterfile

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

/usr/share/doc/autogrid/changelog.Debian.gz

autodocksuite (4.2.3-1) unstable; urgency=low

  * New upstream version.
  * Removed series of templ
more»

/usr/share/doc/autogrid/AUTHORS

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


/usr/share/doc/autogrid/copyright

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