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Combinatorial chemistry and the Grid

Record type: Book Section

Chemistry has always made extensive use of the developing computing technology and available computing power though activities such as modelling, simulation and chemical structure interpretational - activities conveniently summarised as computational chemistry. Developing procedures in chemical synthesis and characterisation, particularly in the arena of parallel and combinatorial methodology, have generated ever increasing demands on both Computational Chemistry and Computer Technology. Significantly, the way in which networked services are being conceived to assist collaborative research pushes the use of data acquisition, remote interaction & control, computation, and visualisation, well beyond the traditional computational chemistry programmes, towards the basic issue of handling chemical information and knowledge. The rate at which new chemical data can now be generated in Combinatorial and Parallel synthesis and screening processes, means that the data can only realistically be handled efficiently by increased automation of the data analysis as well as the experimentation and collection. Without this automation we run the risk of generating information without the ability to understand it.

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Citation

Frey, Jeremy G., Bradley, Mark, Essex, Jonathan, Hursthouse, Michael B., Lewis, Susan M., Luck, Michael M., Moreau, Luc, De Roure, David C, Surridge, Mike and Welsh, Alan (2003) Combinatorial chemistry and the Grid In, Berman, Fran, Hey, Anthony J.G. and Fox, Geoffrey C. (eds.) Grid computing: making the global infrastructure a reality. Chichester, UK, John Wiley & Sons Ltd. pp. 945-962. (Wiley Series in Communications Networking and Distributed Systems).

More information

Published date: 2003
Additional Information: Wiley Series in Communications Networking and Distributed Systems
Organisations: Web & Internet Science, Mathematical Sciences, Computational Systems Chemistry, Structure & Materials Group, Chemistry, Electronics & Computer Science, Chemical Biology Group, IT Innovation

Identifiers

Local EPrints ID: 259444
URI: http://eprints.soton.ac.uk/id/eprint/259444
ISBN: 0-470-85319-0
PURE UUID: fd97b136-1678-4e14-99fd-f59543057452
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302
ORCID for Jonathan Essex: ORCID iD orcid.org/0000-0003-2639-2746
ORCID for Luc Moreau: ORCID iD orcid.org/0000-0002-3494-120X
ORCID for David C De Roure: ORCID iD orcid.org/0000-0001-9074-3016

Catalogue record

Date deposited: 28 Jun 2004
Last modified: 18 Jul 2017 09:23

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Contributors

Author: Jeremy G. Frey ORCID iD
Author: Mark Bradley
Author: Jonathan Essex ORCID iD
Author: Susan M. Lewis
Author: Michael M. Luck
Author: Luc Moreau ORCID iD
Author: David C De Roure ORCID iD
Author: Mike Surridge
Author: Alan Welsh
Editor: Fran Berman
Editor: Anthony J.G. Hey
Editor: Geoffrey C. Fox

University divisions

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