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1.
Bioinformatics ; 20(13): 2050-5, 2004 Sep 01.
Article in English | MEDLINE | ID: mdl-15073012

ABSTRACT

MOTIVATION: The current paradigm for viewing metabolism, such as the Boehringer Chart or KEGG, takes a metabolite-centric view that is not ideal for genomics analysis because the same enzyme can appear in multiple places. Therefore an enzyme-centric view is also required. RESULTS: We have eliminated synonymous compound names taken from the ENZYME database ensuring that it is computationally parseable at all levels. Based on these results, we have written a software to create enzyme-centric graphs from reaction data, and we have created a second dataset with hub molecules removed, allowing a greater depth of information to be extracted from these graphs. We also present a detailed analysis of the various stages of the reconditioning process and the characteristics of the subgraphs resulting from the application of our software to the revised datasets. AVAILABILITY: Complete datasets and supplementary material may be downloaded from http://helix.ex.ac.uk/metabolism. The software for the creation of enzyme-centric graphs from reaction data is available on request from the authors.


Subject(s)
Databases, Protein , Enzymes/chemistry , Enzymes/metabolism , Metabolism/physiology , Models, Biological , Protein Interaction Mapping/methods , Signal Transduction/physiology , Computer Simulation , Multienzyme Complexes/chemistry , Multienzyme Complexes/metabolism
2.
Bioinformatics ; 19(4): 524-31, 2003 Mar 01.
Article in English | MEDLINE | ID: mdl-12611808

ABSTRACT

MOTIVATION: Molecular biotechnology now makes it possible to build elaborate systems models, but the systems biology community needs information standards if models are to be shared, evaluated and developed cooperatively. RESULTS: We summarize the Systems Biology Markup Language (SBML) Level 1, a free, open, XML-based format for representing biochemical reaction networks. SBML is a software-independent language for describing models common to research in many areas of computational biology, including cell signaling pathways, metabolic pathways, gene regulation, and others. AVAILABILITY: The specification of SBML Level 1 is freely available from http://www.sbml.org/


Subject(s)
Hypermedia , Information Storage and Retrieval/methods , Metabolism/physiology , Models, Biological , Programming Languages , Vocabulary, Controlled , Database Management Systems , Databases, Factual , Documentation , Gene Expression Regulation/physiology , Models, Chemical , Software , Software Design , Terminology as Topic
3.
Brief Bioinform ; 2(3): 223-32, 2001 Sep.
Article in English | MEDLINE | ID: mdl-11589583

ABSTRACT

The creation of cell models from annotated genome information, as well as additional data from other databases, requires both a format and medium for its distribution. Standards are described for the representation of the data in the form of Document Type Definitions (DTDs) for XML files. Separate DTDs are detailed for genetic, metabolic and gene product-interaction networks, which can be used to hold information on individual subsystems, or which may be combined to create a whole cell DTD. In the execution of this work, a fifth DTD was also created for a metabolite thesaurus, which allows incorporation of metabolite synonyms and generic nomenclature data into the models. A gene-regulation classification scheme was also created, to facilitate incorporation of gene regulatory information in an efficient manner. The work is described with particular reference to the metabolic network of Escherichia coli, which contains 808 individual enzymes. The assignment of confidence levels to these data, through the use of Gene Ontology evidence codes, is highlighted. In silico investigations may now be performed using the mathematical simulation workbench, DBsolve, which incorporates the facility to introduce data directly from XML.


Subject(s)
Metabolism/physiology , Models, Biological , Protein Interaction Mapping , Computational Biology , Escherichia coli/enzymology , Escherichia coli/genetics , Genome, Bacterial , Humans , Programming Languages , Software , Terminology as Topic , United States
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