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PMID: 8723313 Published · ppublish English Journal Article Research Support, U.S. Gov't, P.H.S. Review

Automated docking of flexible ligands: applications of AutoDock.

Journal of molecular recognition : JMR ·Vol. 9 ·No. 1 ·1996-00-00 ·Pages 1-5

Goodsell DS, Morris GM, Olson AJ

Abstract

AutoDock is a suite of C programs used to predict the bound conformations of a small, flexible ligand to a macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation. This paper reviews recent applications of the technique and describes the enhancements included in the current release.

MeSH Terms

Carrier Proteins/chemistry Computer Simulation Enzymes/metabolism HIV Protease Inhibitors/chemistry,pharmacology Immunoglobulin Fab Fragments/metabolism Ligands Maltose-Binding Proteins Models, Molecular Molecular Conformation Protein Binding Receptors, Amino Acid/metabolism Software

Chemicals

Carrier Proteins Enzymes HIV Protease Inhibitors Immunoglobulin Fab Fragments Ligands Maltose-Binding Proteins Receptors, Amino Acid

Authors & Affiliations

3 authors, click to expand affiliations / ORCID

Goodsell D S

Department of Molecular Biology, Scripps Research Institute, La Jolla, CA 92037, USA.

Morris G M

Olson A J

Article Info

Journal

Journal of molecular recognition : JMR

Abbr.

J Mol Recognit

ISSN

0952-3499

DOI

10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6

Published

1996-00-00

Pages

1-5

Language

English

Region

England

NLM ID

9004580

Subset

Grants

NIGMS NIH HHS · GM48870 · United States

External Links

PubMed source DOI: 10.1002/(sici)1099-1352(199601)9:1<1::aid-jmr241>3.0.co;2-6 View journal details

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