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.
- Use old PDBQ format, charge q in columns 55-61
- Keep original residue numbers
- Ignore header-checking
- 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
<firstname.lastname@example.org>. See the AUTHORS file in /usr/share/doc/autodock
This manual page was written by Steffen Moeller <email@example.com>, for
the Debian project (but may be used by others and is hopefully adopted by the