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OpenMolGRID Open Computing GRID for Molecular Science and Engineering

OpenMolGRID Open Computing GRID for Molecular Science and Engineering. European Union 5th Framework Programme project 01.09.2002- 30.11.2004 2,94 Mill. Euro PARTICIPANTS: University of Tartu, Estonia (co-ordinator) University of Ulster, United Kingdom Mario Negri Institute, Italy

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OpenMolGRID Open Computing GRID for Molecular Science and Engineering

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  1. OpenMolGRIDOpen Computing GRID for Molecular Science and Engineering European Union 5th Framework Programme project 01.09.2002- 30.11.2004 2,94 Mill. Euro PARTICIPANTS: University of Tartu, Estonia (co-ordinator) University of Ulster, United Kingdom Mario Negri Institute, Italy Forschungszentrum Jülich, Germany ComGenex, Inc., Hungary SUBCONTRACTORS: Professor G.H.F. Diercksen, MPA, Germany Professor G. Gini, Politecnico Milano, Italy OpenMolGRID

  2. Molecular Engineering Molecular engineering = rational design and targeted synthesis of • new molecules • new materials • new chemical reactions • new technological processes OpenMolGRID

  3. Why Grid ? • Large, geographically distributed databases • on molecular properties • Large number of molecular calculations • (>> 106 molecules in a single design task) • Large number of temporary data • (>>106×103 descriptors, geographically • distributed) OpenMolGRID

  4. OpenMolGRID Work Packages WP1: Grid Data Warehousing of Molecular Structure-Property (Activity) Relationship Information WP2: Molecular Descriptor Generation and QSPR Model Building on the Grid WP3: Computational Molecular Engineering of New Compounds and Materials WP4: Grid Integration WP5: Test Application of the OpenMolGRID System for Chemical and Pharmaceutical Predictions OpenMolGRID

  5. OpenMolGRID targeted results • GRID middleware for management of large, geographically distributed • chemical and biomedical databases within the UNICORE frame • GRID middleware for carrying out large molecular calculations for • molecular design within the UNICORE frame • Development of toxicity prediction model and validation with • the world largest experimental set (30,000 new compounds) • Chemical synthesis of 30,000 molecularstructures and testing their • biomedical properties • Development of several hundreds of new anti-cancer hit molecules OpenMolGRID

  6. MOlecular DEsign in Large Scale (MODELS) • Synergetic integration of national centres of excellence in : • Information Technology • Distributed GRID computing • Artificial Intelligence • Bioinformatics • Toxicology • Computational Chemistry • Molecular Design • Transnational access to joint research infrastructure on top of the GRID technology

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