Bringing chemical data onto the semantic web
Bringing chemical data onto the semantic web
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.
CombeChem, e-Science, semantic web, RDF, schema
939-952
Taylor, Kieron R.
948ad6b9-1777-4856-b2b0-003094d709b8
Gledhill, Robert
99ac5cae-d238-40ed-a7ac-f2b2032d6843
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Harris, S.W.
2266899c-a71d-42d8-a69c-69da07984eaa
De Roure, Dave C.
02879140-3508-4db9-a7f4-d114421375da
6 January 2006
Taylor, Kieron R.
948ad6b9-1777-4856-b2b0-003094d709b8
Gledhill, Robert
99ac5cae-d238-40ed-a7ac-f2b2032d6843
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Harris, S.W.
2266899c-a71d-42d8-a69c-69da07984eaa
De Roure, Dave C.
02879140-3508-4db9-a7f4-d114421375da
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), .
(doi:10.1021/ci050378m).
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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Published date: 6 January 2006
Additional Information:
comebchem project output
Keywords:
CombeChem, e-Science, semantic web, RDF, schema
Identifiers
Local EPrints ID: 32799
URI: http://eprints.soton.ac.uk/id/eprint/32799
ISSN: 1549-9596
PURE UUID: 1749dc17-944f-402a-b420-e92becbb29fc
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Date deposited: 22 May 2006
Last modified: 16 Mar 2024 02:45
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Contributors
Author:
Kieron R. Taylor
Author:
Robert Gledhill
Author:
S.W. Harris
Author:
Dave C. De Roure
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