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. We have also developed a graphical user interface called AutoDockTools, or ADT for short, which amongst other things helps to set up which bonds will treated as rotatable in the ligand and to analyze dockings.
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Documentation, Other Resources
Morris, G. M., Goodsell, D. S., Halliday, R.S., Huey, R., Hart, W. E., Belew, R. K. and Olson, A. J. (1998) Automated Docking Using a Lamarckian Genetic Algorithm and and Empirical Binding Free Energy Function J. Computational Chemistry, 19: 1639-1662.
Morris, G. M., Goodsell, D. S., Huey, R. and Olson, A. J. (1996), Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4 J. Computer-Aided Molecular Design, 10: 293-304.
Goodsell, D. S. and Olson, A. J. (1990), Automated Docking of Substrates to Proteins by Simulated Annealing Proteins:Structure, Function and Genetics., 8: 195-202.
Last modified: 12/27/06