autodock - docking of chemical ligands to protein receptors
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.
-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
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:
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.
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
The most prominent author of the version 4 of autodock is G. Morris
<email@example.com>. See the AUTHORS file in /usr/share/doc/autodock
This manual page was written by Steffen Moeller <firstname.lastname@example.org>,
for the Debian project (but may be used by others and is hopefully
adopted by the upstream developers).
Juli 23, 2007 AUTODOCK(1)