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Bringing Chemical Data onto the Semantic Web

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K. R. Taylor, R. J. Gledhill, J. W. Essex, and J. G. Frey*

School of Chemistry, University of Southampton, SO17 1BJ United Kingdom

S. W. Harris and D. C. De Roure

Electronics and Computer Science, University of Southampton, SO17 1BJ United Kingdom

J. Chem. Inf. Model., 2006, 46 (3), pp 939–952

DOI: 10.1021/ci050378m

Publication Date (Web): January 26, 2006

Section:

History, Education, and Documentation

Abstract

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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