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Bringing chemical data onto the semantic web

Taylor, Kieron R., Gledhill, Robert, Essex, Jonathan W., Frey, Jeremy G., Harris, S.W. and De Roure, Dave C. (2006) Bringing chemical data onto the semantic web Journal of Chemical Information and Modeling, 46, (3), pp. 939-952. (doi:10.1021/ci050378m).

Record type: Article


Present chemical data storage methodologies place many restrictions on the use of the stored data. The absence of sufficient high-quality metadata prevents intelligent computer access to the data without human intervention. This creates barriers to the automation of data mining in activities such as quantitative structure-activity relationship modelling. The application of Semantic Web technologies to chemical data is shown to reduce these limitations. The use of unique identifiers and relationships (represented as uniform resource identifiers, URIs, and resource description framework, RDF) held in a triplestore provides for greater detail and flexibility in the sharing and storage of molecular structures and properties.

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More information

Published date: 6 January 2006
Additional Information: comebchem project output
Keywords: CombeChem, e-Science, semantic web, RDF, schema


Local EPrints ID: 32799
ISSN: 1549-9596
PURE UUID: 1749dc17-944f-402a-b420-e92becbb29fc
ORCID for Jonathan W. Essex: ORCID iD
ORCID for Jeremy G. Frey: ORCID iD
ORCID for Dave C. De Roure: ORCID iD

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Date deposited: 22 May 2006
Last modified: 17 Jul 2017 15:54

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Author: Kieron R. Taylor
Author: Robert Gledhill
Author: Jeremy G. Frey ORCID iD
Author: S.W. Harris
Author: Dave C. De Roure ORCID iD

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