Open Access

Journal of Computational Chemistry

, volume 30 , issue 16 , pages 2785-2791

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Garrett M. Morris ¹

RUTH HUEY ²

William Lindstrom ²

Michel F Sanner ²

Richard K. Belew ³

DS Goodsell ²

ARTHUR D. OLSON ²

Hide authors affiliations Show authors affiliations: 3 affiliations

Department of Molecular Biology The Scripps Research Institute La Jolla California 92037 USA |

Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037 |

Department of Cognitive Science, University of California, San Diego, La Jolla, California, 92093. |

Publication type: Journal Article

Publication date: 2009-12-01

Wiley

Journal of Computational Chemistry

scimago Q1

wos Q2

SJR: 0.933

CiteScore: 6.5

Impact factor: 4.8

ISSN: 01928651, 1096987X

DOI: 10.1002/jcc.21256

Copy DOI

PubMed ID: 19399780

General Chemistry

Computational Mathematics

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.

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Cite this

GOST |

Cite this

GOST Copy

Morris G. M. et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility // Journal of Computational Chemistry. 2009. Vol. 30. No. 16. pp. 2785-2791.

GOST all authors (up to 50) Copy

Morris G. M., HUEY R., Lindstrom W., Sanner M. F., Belew R. K., Goodsell D., OLSON A. D. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility // Journal of Computational Chemistry. 2009. Vol. 30. No. 16. pp. 2785-2791.

RIS |

Cite this

RIS Copy

TY - JOUR

DO - 10.1002/jcc.21256

UR - https://doi.org/10.1002/jcc.21256

TI - AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

T2 - Journal of Computational Chemistry

AU - Morris, Garrett M.

AU - HUEY, RUTH

AU - Lindstrom, William

AU - Sanner, Michel F

AU - Belew, Richard K.

AU - Goodsell, DS

AU - OLSON, ARTHUR D.

PY - 2009

DA - 2009/12/01

PB - Wiley

SP - 2785-2791

IS - 16

VL - 30

PMID - 19399780

SN - 0192-8651

SN - 1096-987X

ER -

BibTex |

Cite this

BibTex (up to 50 authors) Copy

@article{2009_Morris,

author = {Garrett M. Morris and RUTH HUEY and William Lindstrom and Michel F Sanner and Richard K. Belew and DS Goodsell and ARTHUR D. OLSON},

title = {AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility},

journal = {Journal of Computational Chemistry},

year = {2009},

volume = {30},

publisher = {Wiley},

month = {dec},

url = {https://doi.org/10.1002/jcc.21256},

number = {16},

pages = {2785--2791},

doi = {10.1002/jcc.21256}

}

MLA

Cite this

MLA Copy

Morris, Garrett M., et al. “AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.” Journal of Computational Chemistry, vol. 30, no. 16, Dec. 2009, pp. 2785-2791. https://doi.org/10.1002/jcc.21256.

Publisher

Wiley

Journal

Journal of Computational Chemistry

scimago Q1

wos Q2

SJR

0.933

CiteScore

6.5

Impact factor

4.8

ISSN

01928651 (Print)

1096987X (Electronic)