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ChEBI: a database and ontology for chemical entities of biological interest.

ABSTRACT: Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on 'small' chemical compounds. The molecular entities in question are either natural products or synthetic products used to intervene in the processes of living organisms. Genome-encoded macromolecules (nucleic acids, proteins and peptides derived from proteins by cleavage) are not as a rule included in ChEBI. In addition to molecular entities, ChEBI contains groups (parts of molecular entities) and classes of entities. ChEBI includes an ontological classification, whereby the relationships between molecular entities or classes of entities and their parents and/or children are specified. ChEBI is available online at http://www.ebi.ac.uk/chebi/

SUBMITTER: Degtyarenko K

PROVIDER: S-EPMC2238832 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

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ChEBI: a database and ontology for chemical entities of biological interest.

Degtyarenko Kirill K de Matos Paula P Ennis Marcus M Hastings Janna J Zbinden Martin M McNaught Alan A Alcántara Rafael R Darsow Michael M Guedj Mickaël M Ashburner Michael M

Nucleic acids research 20071011 Database issue

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on 'small' chemical compounds. The molecular entities in question are either natural products or synthetic products used to intervene in the processes of living organisms. Genome-encoded macromolecules (nucleic acids, proteins and peptides derived from proteins by cleavage) are not as a rule included in ChEBI. In addition to molecular entities, ChEBI contains groups (parts of molecular ...[more]

PMID: 17932057

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Project description:MotivationBiomedical entities, their identifiers and names, are essential in the representation of biomedical facts and knowledge. In the same way, the complete set of biomedical and chemical terms, i.e. the biomedical "term space" (the "Lexeome"), forms a key resource to achieve the full integration of the scientific literature with biomedical data resources: any identified named entity can immediately be normalized to the correct database entry. This goal does not only require that we are aware of all existing terms, but would also profit from knowing all their senses and their semantic interpretation (ambiguities, nestedness).ResultThis study compiles a resource for lexical terms of biomedical interest in a standard format (called "LexEBI"), determines the overall number of terms, their reuse in different resources and the nestedness of terms. LexEBI comprises references for protein and gene entries and their term variants and chemical entities amongst other terms. In addition, disease terms have been identified from Medline and PubmedCentral and added to LexEBI. Our analysis demonstrates that the baseforms of terms from the different semantic types show only little polysemous use. Nonetheless, the term variants of protein and gene names (PGNs) frequently contain species mentions, which should have been avoided according to protein annotation guidelines. Furthermore, the protein and gene entities as well as the chemical entities, both do comprise enzymes leading to hierarchical polysemy, and a large portion of PGNs make reference to a chemical entity. Altogether, according to our analysis based on the Medline distribution, 401,869 unique PGNs in the documents contain a reference to 25,022 chemical entities, 3,125 disease terms or 1,576 species mentions.ConclusionLexEBI delivers the complete biomedical and chemical Lexeome in a standardized representation (http://www.ebi.ac.uk/Rebholz-srv/LexEBI/). The resource provides the disease terms as open source content, and fully interlinks terms across resources.

Project description:MotivationBiological knowledge is widely represented in the form of ontology-based annotations: ontologies describe the phenomena assumed to exist within a domain, and the annotations associate a (kind of) biological entity with a set of phenomena within the domain. The structure and information contained in ontologies and their annotations make them valuable for developing machine learning, data analysis and knowledge extraction algorithms; notably, semantic similarity is widely used to identify relations between biological entities, and ontology-based annotations are frequently used as features in machine learning applications.ResultsWe propose the Onto2Vec method, an approach to learn feature vectors for biological entities based on their annotations to biomedical ontologies. Our method can be applied to a wide range of bioinformatics research problems such as similarity-based prediction of interactions between proteins, classification of interaction types using supervised learning, or clustering. To evaluate Onto2Vec, we use the gene ontology (GO) and jointly produce dense vector representations of proteins, the GO classes to which they are annotated, and the axioms in GO that constrain these classes. First, we demonstrate that Onto2Vec-generated feature vectors can significantly improve prediction of protein-protein interactions in human and yeast. We then illustrate how Onto2Vec representations provide the means for constructing data-driven, trainable semantic similarity measures that can be used to identify particular relations between proteins. Finally, we use an unsupervised clustering approach to identify protein families based on their Enzyme Commission numbers. Our results demonstrate that Onto2Vec can generate high quality feature vectors from biological entities and ontologies. Onto2Vec has the potential to significantly outperform the state-of-the-art in several predictive applications in which ontologies are involved.Availability and implementationhttps://github.com/bio-ontology-research-group/onto2vec.Supplementary informationSupplementary data are available at Bioinformatics online.

Dataset Information

ChEBI: a database and ontology for chemical entities of biological interest.

Publications

ChEBI: a database and ontology for chemical entities of biological interest.

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