The University of Southampton

CombeChem, ambitious e-Science project, receives additional funding

Published: 
30 June 2005
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An e-Science project which is helping chemists to analyse and store the massive quantity of data being produced by modern combinatorial techniques, has been awarded additional funding of £415,000 by the UK's Engineering and Physical Sciences Research Council (EPSRC).

CombeChem is one of the most ambitious uses of Semantic Web and Grid computing. Led by the School of Chemistry, the School of Electronics and Computer Science (ECS), and the Southampton Statistical Sciences Research Institute (S3RI) at the University of Southampton, the project will facilitate the measurement, storage and reuse of information on thousands of chemical compounds.

Current storage and processing systems in chemistry laboratories are overwhelmed by new techniques that produce chemistry data on thousands of compounds, in the time taken to synthesize and measure just one compound in the past.

For effective investigation and identification of new active materials, drugs and catalysts, it is essential this information is gathered and stored logically so that it can be retrieved for later analysis, reused in future experiments, and automatically related to other information.

Dr Jeremy Frey from the School of Chemistry commented: 'CombeChem's success will ultimately impact on the design of materials through the prediction of their properties and the identification of suitable compounds in a variety of applications. It will also allow chemical information to be registered on the web and avoid chemists having to reinvent the wheel.'

The School of Chemistry is an ideal e-Science test bed to exploit the data in a Grid-based environment. The team is creating a smart lab which uses Grid computing to facilitate co-operative interactions between groups of chemists and other users.

This lab will have digital Tablet PCs instead of paper lab-books so that research information is made instantly available, as demonstrated by the Smart Tea project (http://ww.smarttea.org/). It will apply distributed computing networks to allow the team to compile a large database of molecules, have Comberobots to scan the database, and applications to carry out multiple simulations to understand the potential interaction between molecules.

Professor David De Roure of the School of Electronics and Computer Science commented: 'Through CombeChem we have built a very significant Semantic Grid resource, providing an exciting glimpse of the future infrastructure for research. This is a tremendous platform for innovation both in chemistry research and in computer science.'

The final phase will be completed within four years. Additional funding, building on the base provided by the EPSRC Platform grant, is being sought with current interest from the chemicals and pharmaceuticals sector

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