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J Comput Aided Mol Des. 1996 Aug;10(4):293-304.

Distributed automated docking of flexible ligands to proteins: parallel applications of AutoDock 2.4.

Author information

1
Department of Molecular Biology, MB-5, Scripps Research Institute, La Jolla, CA 92037, USA.

Abstract

AutoDock 2.4 predicts the bound conformations of a small, flexible ligand to a nonflexible macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation based on the AMBER force field. AutoDock has been optimized in performance without sacrificing accuracy; it incorporates many enhancements and additions, including an intuitive interface. We have developed a set of tools for launching and analyzing many independent docking jobs in parallel on a heterogeneous network of UNIX-based workstations. This paper describes the current release, and the results of a suite of diverse test systems. We also present the results of a systematic investigation into the effects of varying simulated-annealing parameters on molecular docking. We show that even for ligands with a large number of degrees of freedom, root-mean-square deviations of less than 1 A from the crystallographic conformation are obtained for the lowest-energy dockings, although fewer dockings find the crystallographic conformation when there are more degrees of freedom.

PMID:
8877701
DOI:
10.1007/bf00124499
[Indexed for MEDLINE]

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