The University of Southampton
University of Southampton Institutional Repository

Combinatorial chemistry and the Grid

Combinatorial chemistry and the Grid
Combinatorial chemistry and the Grid
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.
0-470-85319-0
945-962
John Wiley & Sons Ltd.
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bradley, Mark
562b9add-34c4-4620-bfa1-c7c83a0f0900
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Lewis, Susan M.
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Luck, Michael M.
473295d1-4362-4f20-9139-e290ed310f0a
Moreau, Luc
033c63dd-3fe9-4040-849f-dfccbe0406f8
De Roure, David C
02879140-3508-4db9-a7f4-d114421375da
Surridge, Mike
3bd360fa-1962-4992-bb16-12fc4dd7d9a9
Welsh, Alan
cc86adc3-73c3-455c-b73e-691879f601a4
Berman, Fran
Hey, Anthony J.G.
Fox, Geoffrey C.
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Bradley, Mark
562b9add-34c4-4620-bfa1-c7c83a0f0900
Essex, Jonathan
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Hursthouse, Michael B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Lewis, Susan M.
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Luck, Michael M.
473295d1-4362-4f20-9139-e290ed310f0a
Moreau, Luc
033c63dd-3fe9-4040-849f-dfccbe0406f8
De Roure, David C
02879140-3508-4db9-a7f4-d114421375da
Surridge, Mike
3bd360fa-1962-4992-bb16-12fc4dd7d9a9
Welsh, Alan
cc86adc3-73c3-455c-b73e-691879f601a4
Berman, Fran
Hey, Anthony J.G.
Fox, Geoffrey C.

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. (Wiley Series in Communications Networking and Distributed Systems) Chichester, UK. John Wiley & Sons Ltd., pp. 945-962.

Record type: Book Section

Abstract

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.

Text
hey_book_for_e-prints.pdf - Accepted Manuscript
Restricted to Repository staff only
Request a copy

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: 15 Mar 2024 02:46

Export record

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

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×