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Advancing Structure-Property Mapping through Combinatorial Chemistry and Computational Grid Technologies

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This initiative, led by J. Frey at the University of Southampton in collaboration with industry leaders like Pfizer, Roche, and IBM, aims to enhance structure-property relationships in materials and compounds. With a budget of £700k per annum, supported by significant contributions from various partners, the project focuses on developing a robust combinatorial chemistry grid. Goals include creating databases linking structures to properties, applying modern statistical software, and establishing a methodology for designing materials with tailored properties. Enhanced data management and computation capabilities are essential for tackling complex processes in material science.

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Advancing Structure-Property Mapping through Combinatorial Chemistry and Computational Grid Technologies

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  1. Structure-Property Mapping Combinatorial Chemistry and the Grid J Frey Department of Chemistry University of Southampton

  2. Pfizer CCDC IBM Roche Electron Microscope Centre RSC IUPAC Combinatorial Consortium £700k pa ca. £350k “in kind” University of Southampton IT Innovation Centre Chemistry Computer Science Combinatorial Centre Statistics £6M £1.15M EPSRC X-Ray Service Bristol Chemistry Mass Spec STM/AFM

  3. Industrial Participation • Contributions • advice and critical review (all participants) • testing CombiChem grid prototypes (Roche, Pfizer, CCDC) • software, advice and support (CCDC, IBM) • Benefits • assess knowledge sharing in/with industry (Roche, Pfizer) • assess industrial services potential (CCDC) • understand long-term infrastructure needs (IBM)

  4. Objectives: Chemistry • Measurement and correlation of structures and properties of families of compounds and materials • Structure and property databases with links to modelling and simulation calculations • Provision of modern statistical software designed for combinatorial approaches • Methodology for the design of new materials with desired properties

  5. The Grid • Grid is needed because • Volume of data (data, images, video) • Scale of computation (analysis, simulation) • Complexity of process (automation) • Grid service development • e-Lab (real-time, metadata, annotation) • Provenance (audit trials, timestamps, process) • e-Dissemination (exporting knowledge)

  6. Growth of the Crystal Structure Database CombiChem will accelerate this trend!

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