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Web-based services for drug design and discovery

Web-based services for drug design and discovery
Web-based services for drug design and discovery
Introduction: Reviews of the development of drug discovery through the 20th century recognised the importance of chemistry and increasingly bioinformatics, but had relatively little to say about the importance of computing and networked computing in particular. However, the design and discovery of new drugs is arguably the most significant single application of bioinformatics and cheminformatics to have benefitted from the increases in the range and power of the computational techniques since the emergence of the World Wide Web, commonly now referred to as simply ‘the Web’. Web services have enabled researchers to access shared resources and to deploy standardized calculations in their search for new drugs.

Areas covered: This article first considers the fundamental principles of Web services and workflows, and then explores the facilities and resources that have evolved to meet the specific needs of chem- and bio-informatics. This strategy leads to a more detailed examination of the basic components that characterise molecules and the essential predictive techniques, followed by a discussion of the emerging networked services that transcend the basic provisions, and the growing trend towards embracing modern techniques, in particular the Semantic Web.

Expert opinion: In the opinion of the authors, the issues that require community action are: increasing the amount of chemical data available for open access; validating the data as provided; and developing more efficient links between the worlds of cheminformatics and bioinformatics. The goal is to create ever better drug design services.
computational, drug discovery and design, semantic web, web services
1746-0441
885-895
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bird, Colin L.
426bf9ed-6d89-4d43-936d-1b2366c62f29
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bird, Colin L.
426bf9ed-6d89-4d43-936d-1b2366c62f29

Frey, Jeremy G. and Bird, Colin L. (2011) Web-based services for drug design and discovery. Expert Opinion on Drug Discovery, 6 (9), 885-895. (doi:10.1517/17460441.2011.598924). (PMID:22646212)

Record type: Article

Abstract

Introduction: Reviews of the development of drug discovery through the 20th century recognised the importance of chemistry and increasingly bioinformatics, but had relatively little to say about the importance of computing and networked computing in particular. However, the design and discovery of new drugs is arguably the most significant single application of bioinformatics and cheminformatics to have benefitted from the increases in the range and power of the computational techniques since the emergence of the World Wide Web, commonly now referred to as simply ‘the Web’. Web services have enabled researchers to access shared resources and to deploy standardized calculations in their search for new drugs.

Areas covered: This article first considers the fundamental principles of Web services and workflows, and then explores the facilities and resources that have evolved to meet the specific needs of chem- and bio-informatics. This strategy leads to a more detailed examination of the basic components that characterise molecules and the essential predictive techniques, followed by a discussion of the emerging networked services that transcend the basic provisions, and the growing trend towards embracing modern techniques, in particular the Semantic Web.

Expert opinion: In the opinion of the authors, the issues that require community action are: increasing the amount of chemical data available for open access; validating the data as provided; and developing more efficient links between the worlds of cheminformatics and bioinformatics. The goal is to create ever better drug design services.

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e-pub ahead of print date: 8 July 2011
Published date: September 2011
Keywords: computational, drug discovery and design, semantic web, web services
Organisations: Computational Systems Chemistry

Identifiers

Local EPrints ID: 349362
URI: http://eprints.soton.ac.uk/id/eprint/349362
ISSN: 1746-0441
PURE UUID: 7153e94a-3ff5-4502-9c74-940342fc74da
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

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Date deposited: 01 Mar 2013 15:06
Last modified: 15 Mar 2024 02:34

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Contributors

Author: Jeremy G. Frey ORCID iD
Author: Colin L. Bird

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