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autodock

analysis of ligand binding to protein structure

Variants:
AutoDock is a prime representative of the programs addressing the simulation of the docking of fairly small chemical ligands to rather big protein receptors. Earlier versions had all flexibility in the ligands while the protein was kept rather ridgid. This latest version 4 also allows for a flexibility of selected sidechains of surface residues, i.e., takes the rotamers into account.

The AutoDock program performs the docking of the ligand to a set of grids describing the target protein. AutoGrid pre-calculates these grids.

Homepage:
Package version:4.2.3-2
Architecture:armhf
Distribution:Debian
Filename:autodock_4.2.3-2_armhf.deb

/usr/share/doc/autodock/README

AutoDock README $Id: README,v 1.5 2010/01/27 00:41:28 mp 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 describing the target
protei
more»

/usr/share/doc/autodock/README.Debian

autodocksuite for Debian
------------------------

AutoDock is a prime representative of the programs addressing the
simulation of the docking of fairly small chemical ligands to rather big
protein receptors. Earlier versions had all flexibility in the ligands
while the protein was kept rather ridgid. This latest version 4 also
allows for a flexibility of selected sidechains of surface residues,
i
more»

/usr/share/doc/autodock/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/autodock4.1.gz

AUTODOCK(1)                                              AUTODOCK(1)



NAME
       autodock - docki
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/usr/share/doc/autodock/changelog.Debian.gz

autodocksuite (4.2.3-2) unstable; urgency=low

  * Recompilation with gcc-4.6
  * Yet no link time o
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/usr/share/doc/autodock/AUTHORS

Garrett M. Morris, TSRI
Ruth Huey, TSRI
Michael E. Pique, TSRI
William E. Hart, Sandia National Labs
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/usr/share/doc/autodock/copyright

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