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autodock4
Langue: en
Version: Juli 23, 2007 (debian - 07/07/09)
Section: 1 (Commandes utilisateur)
NAME
autodock - docking of chemical ligands to protein receptorsSYNOPSIS
autodock4 [options]DESCRIPTION
AutoDock perfoms the automated docking of chemical compounds to proteins, i.e. it predicts how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure.The AutoDockSuite consists of two main programs of which AutoDock performs the docking of the ligand to a set of grids describing the target protein and AutoGrid pre-calculates these grids.
OPTIONS
- -p
- parameter_filename
- -l
- log_filename
- -o
- Use old PDBQ format, charge q in columns 55-61
- -k
- Keep original residue numbers
- -i
- Ignore header-checking
- -t
- Parse the PDBQ file to check torsions, then stop.
- -c <
- command_file Command mode, by file
- -c |
- control_program Command mode, by control_program
EXAMPLE
On Debian, the directory /usr/share/doc/autodock offers examples to run. Change to that directory and unpack (as root) the gzipped map files, then execute AutoDock as shown below:
gunzip *.map.gz
autodock4 -p 1pgp.dpf -l /tmp/1pgp.dlg
The interpretation of results is aided by the AutoDockTools suite. Please also inspect the tutorials offered online.
SEE ALSO
autogrid(1), runAdt(1).http://autodock.scripps.edu
http://autodock.scripps.edu/faqs-help/faq/what-is-the-command-line-to-start-autodock-4
LICENSE
This software is made available under the terms of the GNU Public License version 2 or later. This implies that this software may be redistributed if the source is made available. It would however help the future development of the AutoDockSuite if you register yourself at http://autodock.scripps.edu/downloads.AUTHOR
The most prominent author of the version 4 of autodock is G. Morris <garrett@scripps.edu>. See the AUTHORS file in /usr/share/doc/autodock for details.This manual page was written by Steffen Moeller <moeller@debian.org>, for the Debian project (but may be used by others and is hopefully adopted by the upstream developers).
Contenus ©2006-2024 Benjamin Poulain
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