The University of Southampton


e-Science, Grid and Distributed Computing, Knowledge Technologies
EPSRC (National e-Science Programme), EPSRC (GR/R67729/01)

The goal of the project is to develop an e-Science test-bed that integrates existing structure and property data sources, and augments them within a grid-based information and knowledge environment. The synthesis of new chemical compounds by combinatorial methods provides major opportunities for the generation of large volumes of new chemical knowledge and is the principal drive behind the project. An extensive range of primary data needs to be accumulated, integrated and relationships modelled, so that maximum knowledge can be derived. The service-based grid-computing infrastructure extends to devices in the laboratory and involves enriched systems, (including multimedia and live metadata), full support for provenance and innovative techniques for automation throughout the environment. The results of the project will impact on the design of materials through the prediction of properties and the identification of suitable compounds in a variety of applications.

Primary investigators

Secondary investigators

  • hrm
  • Graham Smith
  • gvh
  • njh
  • Sam Peppe
  • Hongchen Fu
  • Dave Woods
  • Ralph Mansson


  • Chemistry Department
  • Mathematics Department
  • Bristol University Chemistry Department

Associated research groups

  • Intelligence, Agents, Multimedia Group
  • IT Innovation Centre
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