AUTODOCK(1)
NAME
autodock - docking of chemical ligands to protein receptors
SYNOPSIS
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-tostart-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).