AutoDock v4.2.5.1

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 consists of two main programs: AutoDock, which performs the docking of the ligand to a set of grids describing the target protein, and AutoGrid, which pre-calculates these grids. Additionally, a partial installation of MGL tools v1.5.6 is available.

Accessing the software

To load the module:

$ module load apps/autodock/v4.2.5.1

An example command to include in your job script:

autodock4 -p <input .dpf file>

The partial installation of MGL tools is accessible by loading Python 2.7.3 on this service. To load this, run:

$ module load apps/python2/v2.7.3

A full installation of the tools would require the build and installation of an old version of Python which will be carried out if there is demand for a full installation of the tools. Please open a Service Desk incident if this is required.

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

At present there are no previous versions of this application on the BlueBEAR service.

Known Problems & Limitations

None.

Other Information

The Support Level for this application is An.

Visit the AutoDock website for more information regarding this application.


Last modified: 29 September 2017