AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris, Ruth Huey, William Lindstrom, Michel F. Sanner, Richard K. Belew, David S. Goodsell, Arthur J. Olson
Journal of Computational Chemistry · 2009 · 26,013 citationsOpen access
Abstract
We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid-based docking method and a modification of the flexible sidechain technique.
Cite this paper
Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785–2791. https://doi.org/10.1002/jcc.21256
Read it with every claim anchored
Add this paper to a project, ask questions of it, and get answers that point to the exact passage.
Start freeRelated papers
- A short history of SHELX2007
- AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading2009
- SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules2017
- Overview of the CCP 4 suite and current developments2011
- Comprehensive molecular portraits of human breast tumours2012
Metadata from OpenAlex (CC0). Citations are generated from the published record.