Frey, J. G., Bradley, M., Essex, J.W., Hursthouse, M.B., Lewis, S.M., Luck, M.M., Moreau, L, De Roure, D.C., Surridge, M. and Welsh, A.H. (2003) Combinatorial chemistry and the Grid. In, Berman, Fran, Hey, Anthony J.G. and Fox, Geoffrey C. (eds.) Grid computing: making the global infrastructure a reality. Chichester, UK, John Wiley & Sons Ltd., 945-962. (Wiley Series in Communications Networking and Distributed Systems).
http://eprints.soton.ac.uk/325/

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Abstract

Chemistry has always made extensive use of the developing computing technology and available computing power though activities such as modelling, simulation and chemical structure interpretational - activities conveniently summarised as computational chemistry. Developing procedures in chemical synthesis and characterisation, particularly in the arena of parallel and combinatorial methodology, have generated ever increasing demands on both Computational Chemistry and Computer Technology. Significantly, the way in which networked services are being conceived to assist collaborative research pushes the use of data acquisition, remote interaction & control, computation, and visualisation, well beyond the traditional computational chemistry programmes, towards the basic issue of handling chemical information and knowledge. The rate at which new chemical data can now be generated in Combinatorial and Parallel synthesis and screening processes, means that the data can only realistically be handled efficiently by increased automation of the data analysis as well as the experimentation and collection. Without this automation we run the risk of generating information without the ability to understand it.

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