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Bioinformatics
Article . 2012 . Peer-reviewed
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Bioinformatics
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Bioinformatics
Article . 2013
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Article . 2020
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Cell-Dock: high-performance protein–protein docking

Authors: Carles Pons; Daniel Jiménez-González; Cecilia González-Alvarez; Harald Servat; Daniel Cabrera-Benitez; Xavier Aguilar; Juan Fernández-Recio;

Cell-Dock: high-performance protein–protein docking

Abstract

Abstract Summary: The application of docking to large-scale experiments or the explicit treatment of protein flexibility are part of the new challenges in structural bioinformatics that will require large computer resources and more efficient algorithms. Highly optimized fast Fourier transform (FFT) approaches are broadly used in docking programs but their optimal code implementation leaves hardware acceleration as the only option to significantly reduce the computational cost of these tools. In this work we present Cell-Dock, an FFT-based docking algorithm adapted to the Cell BE processor. We show that Cell-Dock runs faster than FTDock with maximum speedups of above 200×, while achieving results of similar quality. Availability and implementation: The source code is released under GNU General Public License version 2 and can be downloaded from http://mmb.pcb.ub.es/~cpons/Cell-Dock. Contact: djimenez@ac.upc.edu or juanf@bsc.es Supplementary Information: Supplementary data are available at Bioinformatics online.

Keywords

Molecular Docking Simulation, Fourier Analysis, Multiprotein Complexes, Algorithms, Software

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    influence
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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
14
Top 10%
Average
Average
gold