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

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Presentation transcript:

CombiChem IBM Structure-Property Mapping Combinatorial Chemistry and the Grid J Frey Department of Chemistry University of Southampton

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

CombiChem IBM 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)

CombiChem IBM 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

CombiChem IBM 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)

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