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FRODOCK: a new approach for fast rotational protein-protein docking.


ABSTRACT: Prediction of protein-protein complexes from the coordinates of their unbound components usually starts by generating many potential predictions from a rigid-body 6D search followed by a second stage that aims to refine such predictions. Here, we present and evaluate a new method to effectively address the complexity and sampling requirements of the initial exhaustive search. In this approach we combine the projection of the interaction terms into 3D grid-based potentials with the efficiency of spherical harmonics approximations to accelerate the search. The binding energy upon complex formation is approximated as a correlation function composed of van der Waals, electrostatics and desolvation potential terms. The interaction-energy minima are identified by a novel, fast and exhaustive rotational docking search combined with a simple translational scanning. Results obtained on standard protein-protein benchmarks demonstrate its general applicability and robustness. The accuracy is comparable to that of existing state-of-the-art initial exhaustive rigid-body docking tools, but achieving superior efficiency. Moreover, a parallel version of the method performs the docking search in just a few minutes, opening new application opportunities in the current 'omics' world.http://sbg.cib.csic.es/Software/FRODOCK/

SUBMITTER: Garzon JI 

PROVIDER: S-EPMC2800348 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

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FRODOCK: a new approach for fast rotational protein-protein docking.

Garzon José Ignacio JI   Lopéz-Blanco José Ramón JR   Pons Carles C   Kovacs Julio J   Abagyan Ruben R   Fernandez-Recio Juan J   Chacon Pablo P  

Bioinformatics (Oxford, England) 20090720 19


<h4>Motivation</h4>Prediction of protein-protein complexes from the coordinates of their unbound components usually starts by generating many potential predictions from a rigid-body 6D search followed by a second stage that aims to refine such predictions. Here, we present and evaluate a new method to effectively address the complexity and sampling requirements of the initial exhaustive search. In this approach we combine the projection of the interaction terms into 3D grid-based potentials with  ...[more]

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