A computer-aided drug discovery system for chemistry teaching

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).


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Original Publication URL: http://dx.doi.org/10.1021/ci050383q


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.

Item Type: Article
Digital Object Identifier (DOI): doi:10.1021/ci050383q
ISSNs: 1549-9596 (print)
Related URLs:
Keywords: docking
Subjects: Q Science > QD Chemistry
R Medicine > RS Pharmacy and materia medica
Z Bibliography. Library Science. Information Resources > ZA Information resources > ZA4050 Electronic information resources
Divisions : University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 44452
Accepted Date and Publication Date:
Date Deposited: 01 Mar 2007
Last Modified: 09 Jun 2016 11:54
PLATFORM: End-to-End pipeline for chemical information: from the laboratory to literature and back again
Funded by: EPSRC (EP/C008863/1)
April 2005 to June 2010
URI: http://eprints.soton.ac.uk/id/eprint/44452

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