Docking essential dynamics eigenstructures

Diana Mustard David Ritchie 1, *
* Auteur correspondant
Abstract : This article describes our attempts to dock the targets in CAPRI Rounds 3-5 using Hex 4.2, and it introduces a novel essential dynamics approach to generate multiple feasible conformations for docking. In the blind trial, the basic Hex algorithm found 1 high-accuracy solution for CAPRI Target 12, and several further medium- and low-accuracy solutions for Targets 11, 12, 13, and 14. Subsequent a posteriori docking of the targets using essential dynamics eigenstructures was found to give consistently better predictions than rigidly docking only the unbound or model-built starting structures. Some suggestions to improve this promising new approach are presented.
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https://hal.inria.fr/inria-00434271
Contributeur : David Ritchie <>
Soumis le : samedi 21 novembre 2009 - 16:47:01
Dernière modification le : mardi 28 novembre 2017 - 15:18:04

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Diana Mustard, David Ritchie. Docking essential dynamics eigenstructures. Proteins: Structure, Function, and Genetics, Wiley, 2005, 60, pp.269-274. 〈10.1002/prot.20569〉. 〈inria-00434271〉

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