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

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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