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Grid Computing P42

In line with the usual chemistry seminar speaker who cannot resist changing the advertised title of a talk as the first, action of the talk, we will first, if not actually extend the title, indicate the vast scope of combinatorial chemistry. ‘Combinatorial Chemistry’ includes not only the synthesis of new molecules and materials, but also the associated purification, formulation, ‘parallel experiments’ and ‘high-throughput screening’ covering all areas of chemical discovery. | 42 Combinatorial chemistry and the Grid Jeremy G. Frey Mark Bradley Jonathan W. Essex Michael B. Hursthouse Susan M. Lewis Michael M. Luck Luc Moreau David C. De Roure Mike Surridge and Alan H. Welsh University of Southampton Southampton United Kingdom 42.1 INTRODUCTION In line with the usual chemistry seminar speaker who cannot resist changing the advertised title of a talk as the first action of the talk we will first if not actually extend the title indicate the vast scope of combinatorial chemistry. Combinatorial Chemistry includes not only the synthesis of new molecules and materials but also the associated purification formulation parallel experiments and high-throughput screening covering all areas of chemical discovery. This chapter will demonstrate the potential relationship of all these areas with the Grid. In fact observed from a distance all these aspects of combinatorial chemistry may look rather similar all of them involve applying the same or very similar processes in parallel to a range of different materials. The three aspects often occur in conjunction with each other for example the generation of a library of compounds which are then screened for some specific feature to find the most promising drug or material. However there are Grid Computing - Making the Global Infrastructure a Reality. Edited by F. Berman A. Hey and G. Fox 2003 John Wiley Sons Ltd ISBN 0-470-85319-0 946 JEREMY G. FREY ETAL. many differences in detail and the approaches of the researchers involved in the work and these will have consequences in the way the researchers will use or be persuaded of the utility of the Grid. 42.2 WHAT IS COMBINATORIAL CHEMISTRY Combinatorial chemistry often consists of methods of parallel synthesis that enable a large number of combinations of molecular units to be assembled rapidly. The first applications were on the production of materials for the semiconductor industry by IBM back in the 1970s but the area has come into prominence over the last