AutoDock Software
About:
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. Current distributions of AutoDock consist of two generations of software: AutoDock 4 and AutoDock Vina. AutoDock 4 actually consists of two main programs: autodock performs the docking of the ligand to a set of grids describing the target protein; autogrid pre-calculates these grids. In addition to using them for docking, the atomic affinity grids can be visualised. This can help, for example, to guide organic synthetic chemists design better binders. AutoDock Vina does not require choosing atom types and pre-calculating grid maps for them. Instead, it calculates the grids internally, for the atom types that are needed, and it does this virtually instantly. Also, programmers 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.
Feature
Some features of AutoDock Software include:
- X-ray crystallography.
- structure-based drug design.
- lead optimization; virtual screening (HTS).
- combinatorial library design.
- protein-protein docking
- chemical mechanism studies.
Why Use AutoDock?
AutoDock has been widely-used and there are many examples of its successful application in the literature; in 2006, AutoDock was the most cited docking software. It is very fast, provides high quality predictions of ligand conformations, and good correlations between predicted inhibition constants and experimental ones. AutoDock has also been shown to be useful in blind docking, where the location of the binding site is not known. Plus, AutoDock is free software and version 4 is distributed under the GNU General Public License; it easy to obtain, too.
What is AutoDockTools?
The introduction of AutoDock 4 comprises three major improvements: The docking results are more accurate and reliable. It can optionally model flexibility in the target macromolecule. It enables AutoDock’s use in evaluating protein-protein interactions. AutoDock 4.0 not only is it faster than earlier versions, it allows sidechains in the macromolecule to be flexible. As before, rigid docking is blindingly fast, and high-quality flexible docking can be done in around a minute. Up to 40,000 rigid dockings can be done in a day on one cpu. AutoDock 4.0 now has a free-energy scoring function that is based on a linear regression analysis, the AMBER force field, and an even larger set of diverse protein-ligand complexes with known inhibiton constants than programmer used in AutoDock 3.0. The best model was cross-validated with a separate set of HIV-1 protease complexes, and confirmed that the standard error is around 2.5 kcal/mol. This is enough to discriminate between leads with milli-, micro- and nano-molar inhibition constants. One can read more details about the new features in AutoDock4.2 User Guide. AutoDock 4.0 can be compiled to take advantage of new search methods from the optimization library, ACRO, developed by William E. Hart at Sandia National Labs. Also, programmers added some new features to their existing evolutionary methods. They still provide the Monte Carlo simulated annealing (SA) method of 2.4 and earlier. The Lamarckian Genetic Algorithm (LGA) is a big improvement on the Genetic Algorithm, and both genetic methods are much more efficient and robust than SA.
Download
AutoDock Software is distributed as a free software. The current version for Windows operating systems can be downloaded from this link.
Citation
The preferred way to cite AutoDock Software is:
- Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S. and Olson, A. J. (2009) Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity. J. Computational Chemistry 2009, 16: 2785-91.
- 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.
- Huey, R., Morris, G. M., Olson, A. J. and Goodsell, D. S. (2007), A Semiempirical Free Energy Force Field with Charge-Based Desolvation J. Computational Chemistry, 28: 1145-1152.
- 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.