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A computer-aided drug discovery system for chemistry teaching

A computer-aided drug discovery system for chemistry teaching
A computer-aided drug discovery system for chemistry teaching
The Schools Malaria Project ( http://emalaria.soton.ac.uk/) brings together school students with university researchers in the hunt for a new antimalaria drug. The design challenge being offered to students is to use a distributed drug search and selection system to design potential antimalaria drugs. The system is accessed via a Web interface. This e-science project displays the results of the trials in an accessible manner, giving students an opportunity for discussion and debate both with peers and with the university contacts. The project has been implemented by using distributed computing techniques, spreading computer load over a network of machines that cross institutional boundaries, forming a grid. This provides access to greater computing power and allows a much more complex and detailed formulation of the drug design problem to be tackled for research, teaching, and learning.
docking
1549-9596
960-970
Gledhill, Robert
99ac5cae-d238-40ed-a7ac-f2b2032d6843
Kent, Sarah
6f72274a-1cc2-4ab8-b465-00c2394628ee
Hudson, Brian
5df56aad-b639-4173-ab9b-479ac7960e5a
Richards, W. Graham
0652bc11-c712-4162-a279-6e699124501c
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Gledhill, Robert
99ac5cae-d238-40ed-a7ac-f2b2032d6843
Kent, Sarah
6f72274a-1cc2-4ab8-b465-00c2394628ee
Hudson, Brian
5df56aad-b639-4173-ab9b-479ac7960e5a
Richards, W. Graham
0652bc11-c712-4162-a279-6e699124501c
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f

Gledhill, Robert, Kent, Sarah, Hudson, Brian, Richards, W. Graham, Essex, Jonathan W. and Frey, Jeremy G. (2006) A computer-aided drug discovery system for chemistry teaching. Journal of Chemical Information and Modeling, 46 (3), 960-970. (doi:10.1021/ci050383q).

Record type: Article

Abstract

The Schools Malaria Project ( http://emalaria.soton.ac.uk/) brings together school students with university researchers in the hunt for a new antimalaria drug. The design challenge being offered to students is to use a distributed drug search and selection system to design potential antimalaria drugs. The system is accessed via a Web interface. This e-science project displays the results of the trials in an accessible manner, giving students an opportunity for discussion and debate both with peers and with the university contacts. The project has been implemented by using distributed computing techniques, spreading computer load over a network of machines that cross institutional boundaries, forming a grid. This provides access to greater computing power and allows a much more complex and detailed formulation of the drug design problem to be tackled for research, teaching, and learning.

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More information

Published date: 2006
Keywords: docking
Organisations: Chemistry, FOS - Natural & Environmental Sciences

Identifiers

Local EPrints ID: 44452
URI: https://eprints.soton.ac.uk/id/eprint/44452
ISSN: 1549-9596
PURE UUID: a0827b55-9a1a-4eae-ac65-3d4d9c69eed0
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746
ORCID for Jeremy G. Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 01 Mar 2007
Last modified: 06 Jun 2018 13:18

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Contributors

Author: Robert Gledhill
Author: Sarah Kent
Author: Brian Hudson
Author: W. Graham Richards
Author: Jeremy G. Frey ORCID iD

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