The University of Southampton
University of Southampton Institutional Repository

The impact of e-Science

Record type: Conference or Workshop Item (Other)

Chemistry is an "information science" and at its heart is the relationship between structure and properties. To handle the rapid explosion in the number of structures made available by combinatorial chemistry knowledge management techniques based on a computational infrastructure are required. The "CombeChem" e-Science project considers aspects of the combinatorial chemistry approach from the design of drugs through to selection solid-state materials for delivery. e-Science concepts will be illustrated by a discussion of single crystal structure determination in the context of polymorph screening, computational grids for drug protein binding studies, the importance of good statistical design of the experiments and the acquisition of metadata in a laboratory to ensure this data carries adequate provenance. I will attempt to show how a Grid can provide the necessary computing infrastructure to ensure that the quantities of information can be handled automatically and smoothly to provide the basis for collaboration between disparate users.

Microsoft PowerPoint CBI_talk_archive.ppt - Other
Restricted to Registered users only
Download (12MB)

Citation

Frey, Jeremy G. (2003) The impact of e-Science At 2003 CBI Society Annual Meeting: New Frontiers for Chem-Bio Informatics. 17 - 19 Sep 2003.

More information

Published date: 19 September 2003
Additional Information: CombeChem output
Venue - Dates: 2003 CBI Society Annual Meeting: New Frontiers for Chem-Bio Informatics, 2003-09-17 - 2003-09-19

Identifiers

Local EPrints ID: 11236
URI: http://eprints.soton.ac.uk/id/eprint/11236
PURE UUID: 04289b25-aba9-4d5e-aeef-ac1f33b9db99
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 09 Nov 2004
Last modified: 17 Jul 2017 17:04

Export record

Contributors

Author: Jeremy G. Frey ORCID iD

University divisions


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.

×