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Usage and applications of Semantic Web techniques and technologies to support chemistry research

Usage and applications of Semantic Web techniques and technologies to support chemistry research
Usage and applications of Semantic Web techniques and technologies to support chemistry research
Background: The drug discovery process is now highly dependent on the management, curation and integration of large amounts of potentially useful data. Semantics are necessary in order to interpret the information and derive knowledge. Advances in recent years have mitigated concerns that the lack of robust, usable tools has inhibited the adoption of methodologies based on semantics.

Results: This paper presents three examples of how Semantic Web techniques and technologies can be used in order to support chemistry research: a controlled vocabulary for quantities, units and symbols in physical chemistry; a controlled vocabulary for the classification and labelling of chemical substances and mixtures; and, a database of chemical identifiers. This paper also presents a Web-based service that uses the datasets in order to assist with the completion of risk assessment forms, along with a discussion of the legal implications and value-proposition for the use of such a service.

Conclusions: We have introduced the Semantic Web concepts, technologies, and methodologies that can be used to support chemistry research, and have demonstrated the application of those techniques in three areas very relevant to modern chemistry research, generating three new datasets that we offer as exemplars of an extensible portfolio of advanced data integration facilities. We have thereby established the importance of Semantic Web techniques and technologies for meeting Wild’s fourth “grand challenge”.
1758-2946
18
Borkum, Mark I.
543e729a-8426-4254-9c34-0eb747e617b6
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Borkum, Mark I.
543e729a-8426-4254-9c34-0eb747e617b6
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f

Borkum, Mark I. and Frey, Jeremy G. (2014) Usage and applications of Semantic Web techniques and technologies to support chemistry research. Journal of Cheminformatics, 6 (1), 18. (doi:10.1186/1758-2946-6-18).

Record type: Article

Abstract

Background: The drug discovery process is now highly dependent on the management, curation and integration of large amounts of potentially useful data. Semantics are necessary in order to interpret the information and derive knowledge. Advances in recent years have mitigated concerns that the lack of robust, usable tools has inhibited the adoption of methodologies based on semantics.

Results: This paper presents three examples of how Semantic Web techniques and technologies can be used in order to support chemistry research: a controlled vocabulary for quantities, units and symbols in physical chemistry; a controlled vocabulary for the classification and labelling of chemical substances and mixtures; and, a database of chemical identifiers. This paper also presents a Web-based service that uses the datasets in order to assist with the completion of risk assessment forms, along with a discussion of the legal implications and value-proposition for the use of such a service.

Conclusions: We have introduced the Semantic Web concepts, technologies, and methodologies that can be used to support chemistry research, and have demonstrated the application of those techniques in three areas very relevant to modern chemistry research, generating three new datasets that we offer as exemplars of an extensible portfolio of advanced data integration facilities. We have thereby established the importance of Semantic Web techniques and technologies for meeting Wild’s fourth “grand challenge”.

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Published date: 28 April 2014
Organisations: Chemistry

Identifiers

Local EPrints ID: 367580
URI: http://eprints.soton.ac.uk/id/eprint/367580
ISSN: 1758-2946
PURE UUID: 5a7453c0-9a89-4962-a8d1-92183403964b
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

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Date deposited: 01 Aug 2014 16:00
Last modified: 18 Feb 2021 16:33

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