OpenMolGRID Open Computing GRID for Molecular Science and Engineering OpenMolGRID European Union 5th Framework Programme project ,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

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

OpenMolGRID Why Grid ? Large, geographically distributed databases Large, geographically distributed databases on molecular properties Large number of molecular calculations Large number of molecular calculations (>> 10 6 molecules in a single design task) Large number of temporary data Large number of temporary data (>>10 6 ×10 3 descriptors, geographically distributed)

OpenMolGRID Work Packages OpenMolGRID 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 targeted results OpenMolGRID 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 molecular structures and testing their biomedical properties Development of several hundreds of new anti-cancer hit molecules

 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 MOlecular DEsign in Large Scale (MODELS)