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Ontologies in Cheminformatics

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Handbook of Computational Chemistry

Abstract

Ontologies are structured controlled vocabularies which encode domain knowledge, backed by sophisticated logic-based computational tools. They enable knowledge-based applications which harness automated reasoning for inference and knowledge discovery. They also enable the semantic and standard annotation of large-scale data, which is ever relevant in the modern age of increased high-throughput data generation and sharing in scientific research. Established chemical ontologies include ChEBI, which encodes the structural classification of chemical entities of biological interest together with their roles. More recently, the chemical information ontology was created to standardize the annotation of cheminformatics software and descriptors. In this chapter, the technology, structure and applications of ontologies within cheminformatics will be described.

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Acknowledgements

ChEBI is supported by the BBSRC under grant agreement number BB/K019783/1 within the “Bioinformatics and biological resources” fund.

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  1. European Bioinformatics Institute, Hinxton, UK

    Janna Hastings & Christoph Steinbeck

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  1. Janna Hastings
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  2. Christoph Steinbeck
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Correspondence to Janna Hastings .

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  1. Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

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Hastings, J., Steinbeck, C. (2016). Ontologies in Cheminformatics. In: Leszczynski, J. (eds) Handbook of Computational Chemistry. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-6169-8_55-1

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  • DOI: https://doi.org/10.1007/978-94-007-6169-8_55-1

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