Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints.

Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints. Research Abstract Details 

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Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints. Abstract Text:

The rapidly growing number of theoretically predicted protein structures requires robust methods that can utilize low-quality receptor structures as targets for ligand docking. Typically, docking accuracy falls off dramatically when apo or modeled receptors are used in docking experiments. Low-resolution ligand docking techniques have been developed to deal with structural inaccuracies in predicted receptor models. In this spirit, we describe the development and optimization of a knowledge-based potential implemented in Q-Dock, a low-resolution flexible ligand docking approach. Self-docking experiments using crystal structures reveals satisfactory accuracy, comparable with all-atom docking. All-atom models reconstructed from Q-Dock's low-resolution models can be further refined by even a simple all-atom energy minimization. In decoy-docking against distorted receptor models with a root-mean-square deviation, RMSD, from native of approximately 3 A, Q-Dock recovers on average 15-20% more specific contacts and 25-35% more binding residues than all-atom methods. To further improve docking accuracy against low-quality protein models, we propose a pocket-specific protein-ligand interaction potential derived from weakly homologous threading holo-templates. The success rate of Q-Dock employing a pocket-specific potential is 6.3 times higher than that previously reported for the Dolores method, another low-resolution docking approach. (c) 2008 Wiley Periodicals, Inc. J Comput Chem 2008.

Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints. Publishing Authors By Initials

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Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: Journal of computational chemistry

VOLUME: 29

Page Numbers: 1574-88

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ISSN: 1096-987X

DAY: 30

MONTH: Jul

YEAR: 2008

Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints. Information

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LANGUAGE: eng

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AFFILIATION: Center for the Study of Systems Biology, School of Biology, Georgia Institute of Technology, 250 14th Street NW, Atlanta, Georgia 30318.

Country: United States

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MEDLINETA: J Comput Chem

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