Software news and updates AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris; Huey Ruth; William Lindstrom; Michel F. Sanner; Richard K. Belew; David S. Goodsell; Arthur J. Olson

doi:10.1002/jcc.21256

Software news and updates AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris, Huey Ruth, William Lindstrom, Michel F. Sanner, Richard K. Belew, David S. Goodsell, Arthur J. Olson

Research output: Contribution to journal › Article › peer-review

13713 Scopus citations

Abstract

We describe the testing and release of AutoDock4 and the accompanying graphical user interface Auto- DockTools. 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 side- chains 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.

Original language	English (US)
Pages (from-to)	2785-2791
Number of pages	7
Journal	Journal of Computational Chemistry
Volume	30
Issue number	16
DOIs	https://doi.org/10.1002/jcc.21256
State	Published - Dec 2009
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chemistry(all)
Computational Mathematics

Keywords

Autodock
Computational docking
Computer-aided drug design
Covalent ligands
Protein flexibility

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10.1002/jcc.21256

Cite this

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abstract = "We describe the testing and release of AutoDock4 and the accompanying graphical user interface Auto- DockTools. 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 side- chains 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.",

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author = "Morris, {Garrett M.} and Huey Ruth and William Lindstrom and Sanner, {Michel F.} and Belew, {Richard K.} and Goodsell, {David S.} and Olson, {Arthur J.}",

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AU - Sanner, Michel F.

AU - Belew, Richard K.

AU - Goodsell, David S.

AU - Olson, Arthur J.

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Software news and updates AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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