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CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions

BACKGROUND: The development of accurate protein-protein docking programs is making this kind of simulations an effective tool to predict the 3D structure and the surface of interaction between the molecular partners in macromolecular complexes. However, correctly scoring multiple docking solutions i...

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Detalles Bibliográficos
Autores principales: Vangone, Anna, Oliva, Romina, Cavallo, Luigi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2012
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3434444/
https://www.ncbi.nlm.nih.gov/pubmed/22536965
http://dx.doi.org/10.1186/1471-2105-13-S4-S19
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author Vangone, Anna
Oliva, Romina
Cavallo, Luigi
author_facet Vangone, Anna
Oliva, Romina
Cavallo, Luigi
author_sort Vangone, Anna
collection PubMed
description BACKGROUND: The development of accurate protein-protein docking programs is making this kind of simulations an effective tool to predict the 3D structure and the surface of interaction between the molecular partners in macromolecular complexes. However, correctly scoring multiple docking solutions is still an open problem. As a consequence, the accurate and tedious screening of many docking models is usually required in the analysis step. METHODS: All the programs under CONS-COCOMAPS have been written in python, taking advantage of python libraries such as SciPy and Matplotlib. CONS-COCOMAPS is freely available as a web tool at the URL: http://www.molnac.unisa.it/BioTools/conscocomaps/. RESULTS: Here we presented CONS-COCOMAPS, a novel tool to easily measure and visualize the consensus in multiple docking solutions. CONS-COCOMAPS uses the conservation of inter-residue contacts as an estimate of the similarity between different docking solutions. To visualize the conservation, CONS-COCOMAPS uses intermolecular contact maps. CONCLUSIONS: The application of CONS-COCOMAPS to test-cases taken from recent CAPRI rounds has shown that it is very efficient in highlighting even a very weak consensus that often is biologically meaningful.
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spelling pubmed-34344442012-09-06 CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions Vangone, Anna Oliva, Romina Cavallo, Luigi BMC Bioinformatics Research BACKGROUND: The development of accurate protein-protein docking programs is making this kind of simulations an effective tool to predict the 3D structure and the surface of interaction between the molecular partners in macromolecular complexes. However, correctly scoring multiple docking solutions is still an open problem. As a consequence, the accurate and tedious screening of many docking models is usually required in the analysis step. METHODS: All the programs under CONS-COCOMAPS have been written in python, taking advantage of python libraries such as SciPy and Matplotlib. CONS-COCOMAPS is freely available as a web tool at the URL: http://www.molnac.unisa.it/BioTools/conscocomaps/. RESULTS: Here we presented CONS-COCOMAPS, a novel tool to easily measure and visualize the consensus in multiple docking solutions. CONS-COCOMAPS uses the conservation of inter-residue contacts as an estimate of the similarity between different docking solutions. To visualize the conservation, CONS-COCOMAPS uses intermolecular contact maps. CONCLUSIONS: The application of CONS-COCOMAPS to test-cases taken from recent CAPRI rounds has shown that it is very efficient in highlighting even a very weak consensus that often is biologically meaningful. BioMed Central 2012-03-28 /pmc/articles/PMC3434444/ /pubmed/22536965 http://dx.doi.org/10.1186/1471-2105-13-S4-S19 Text en Copyright ©2012 Vangone et al.; licensee BioMed Central Ltd. http://creativecommons.org/licenses/by/2.0 This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research
Vangone, Anna
Oliva, Romina
Cavallo, Luigi
CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title_full CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title_fullStr CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title_full_unstemmed CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title_short CONS-COCOMAPS: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
title_sort cons-cocomaps: a novel tool to measure and visualize the conservation of inter-residue contacts in multiple docking solutions
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3434444/
https://www.ncbi.nlm.nih.gov/pubmed/22536965
http://dx.doi.org/10.1186/1471-2105-13-S4-S19
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