Structure-based classification and ontology in chemistry (original) (raw)
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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/
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Nucleic Acids Research
The Chemical Functional Ontology (ChemFOnt), located at https://www.chemfont.ca, is a hierarchical, OWL-compatible ontology describing the functions and actions of >341 000 biologically important chemicals. These include primary metabolites, secondary metabolites, natural products, food chemicals, synthetic food additives, drugs, herbicides, pesticides and environmental chemicals. ChemFOnt is a FAIR-compliant resource intended to bring the same rigor, standardization and formal structure to the terms and terminology used in biochemistry, food chemistry and environmental chemistry as the gene ontology (GO) has brought to molecular biology. ChemFOnt is available as both a freely accessible, web-enabled database and a downloadable Web Ontology Language (OWL) file. Users may download and deploy ChemFOnt within their own chemical databases or integrate ChemFOnt into their own analytical software to generate machine readable relationships that can be used to make new inferences, enrich...
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Proceedings of the 2003 International Chemical Information Conference, 2003
The diversity of objects and concepts in biological chemistry can be reflected in the number of ways used to describe an ‘elementary’ biochemical event such as enzymatic reaction. The terminology used in publications or biological databases is often a mixture of terms borrowed from widely different or even contradictory classifications. The ever-growing knowledge cannot be processed meaningfully (e.g. efficiently and correctly referenced in biological databases) without organisation, from controlled vocabularies to dictionaries and thesauri to taxonomies and formal ontologies. Ontology of some domain of knowledge is a controlled vocabulary of terms with defined logical relationships to each other. The unique types of relationships between terms have to be included in biochemical ontologies. The relevance of chemical thesauri and ontologies to bioinformatics is illustrated by current resources and projects at the European Bioinformatics Institute, such as IntEnz (Enzyme Nomenclature), COMe (the bioinorganic motif database) and the IUPHAR Receptor Database.
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Bentham Science Publishers
The magnitude of the challenges in preclinical drug discovery is evident in the large amount of capital invested in such efforts in pursuit of a small static number of eventually successful marketable therapeutics. An explosion in the availability of potentially drug-like compounds and chemical biology data on these molecules can provide us with the means to improve the eventual success rates for compounds being considered at the preclinical level, but only if the community is able to access available information in an efficient and meaningful way. Thus, chemical database resources are critical to any serious drug discovery effort. This paper explores the basic principles underlying the development and implementation of chemical databases, and examines key issues of how molecular information may be encoded within these databases so as to enhance the likelihood that users will be able to extract meaningful information from data queries. In addition to a broad survey of conventional data representation and query strategies, key enabling technologies such as new context-sensitive chemical similarity measures and chemical cartridges are examined, with recommendations on how such resources may be integrated into a practical database environment
An Upper-Level Ontology for Chemistry
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Chemical entities are the foundation of biochemistry and biology, but until now there have been few coherent attempts to produce a top-level ontology for chemistry to connect ontological descriptions of reality at the molecular level, such as ChEBI, with upper-level ontologies such as BFO, or indeed familiar laboratoryscale concepts such as mixtures. We work out relationships between chemical types that are compatible with the OBO Relation Ontology, describe macroscopic chemical systems in terms of grains and collectives, and propose a top-level ontology for chemically-relevant continuants and discuss it in relation to BFO and BioTop.
Dovetailing biology and chemistry: integrating the Gene Ontology with the ChEBI chemical ontology
BMC Genomics, 2013
Background: The Gene Ontology (GO) facilitates the description of the action of gene products in a biological context. Many GO terms refer to chemical entities that participate in biological processes. To facilitate accurate and consistent systems-wide biological representation, it is necessary to integrate the chemical view of these entities with the biological view of GO functions and processes. We describe a collaborative effort between the GO and the Chemical Entities of Biological Interest (ChEBI) ontology developers to ensure that the representation of chemicals in the GO is both internally consistent and in alignment with the chemical expertise captured in ChEBI. Results: We have examined and integrated the ChEBI structural hierarchy into the GO resource through computationally-assisted manual curation of both GO and ChEBI. Our work has resulted in the creation of computable definitions of GO terms that contain fully defined semantic relationships to corresponding chemical terms in ChEBI.