The AutoDock Suite: Computational Docking of Ligands to Biomolecular Targets

This site is currently under active development. If you can’t find something, please visit the legacy AutoDock site at the Molecular Graphics Laboratory.

What is the AutoDock Suite?

The AutoDock Suite is a growing collection of methods for computational docking and virtual screening, for use in structure-based drug discovery and exploration of the basic mechanisms of biomolecular structure and function.

The original engine, AutoDock 1.0, was developed in 1990 by David Goodsell and Arthur Olson. Over the years, it has been constantly improved and modified to add new functionalities and features. In 2010 a brand new engine, AutoDock Vina, has been added to the Suite.

The latest version of the AutoDock engine is AutoDock-GPU.

Other docking tools have been developed based on the AutoDock4 docking engine, specialized to model peptide ligands and receptor flexibility, such as ADFR and ADCP.

For a timeline of the AutoDock Suite, click here.

The AutoDock Suite

This site includes several resources to assist with your docking studies:

  1. Several complementary DOCKING methods are available for download
  2. TOOLS & METHODS include graphical user interfaces, visualization tools, specialized methods, and analysis tools
  3. SUPPORT is provided through online materials and a user mailing list
  4. Links to diverse RESOURCES from the docking community are provided

The AutoDock Suite is being developed through a collaboration of four laboratories in the Center for Computational Structural Biology, under the direction of the Forli Laboratory, with support from the US National Institutes of Health

Getting Started

The best way to get started with docking is to follow the detailed tutorial in our Nature Protocols paper:

Computational Ligand-Protein Docking and Virtual Drug Screening with the AutoDock Suite.

It is freely available on PubMedCentral, and also available in nice formatted form through Nature Protocols. Be sure to download the supplementary files, which include several worked examples that you can try out.


The AutoDock4.2.6_UserGuide includes full description of the functionality of AutoDock4.2 and AutoGrid4.2. For more information and other resources, visit the Documentation page.

Getting Help

ADL, the AutoDock Mailing List, is intended for novice and expert users of the ligand-protein and protein-protein docking software suite of AutoDock, AutoGrid and AutoDockTools (ADT). It brings together a community of people that have common interests in molecular modeling software related to docking and AutoDock, and are here for learning or helping others. It is also a forum for suggesting new features, and new software versions and functionality will be announced on the list.

What’s New?

AutoDock4.2.6 is the current release, available on the Download page.