Utilizing experimental data for reducing ensemble size in flexible-protein docking.
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ABSTRACT:
SUBMITTER: Xu M
PROVIDER: S-EPMC3337782 | biostudies-literature | 2012 Jan
REPOSITORIES: biostudies-literature
Publications
Utilizing experimental data for reducing ensemble size in flexible-protein docking.
Journal of chemical information and modeling 20111219 1
Efficient and sufficient incorporation of protein flexibility into docking is still a challenging task. Docking to an ensemble of protein structures has proven its utility for docking, but using a large ensemble of structures can reduce the efficiency of docking and can increase the number of false positives in virtual screening. In this paper, we describe the application of our new methodology, Limoc, to generate an ensemble of holo-like protein structures in combination with the relaxed comple ...[more]
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