1 / 6

OpenMolGRID: Advancing Molecular Science Through Distributed Computing in the EU

OpenMolGRID is a pioneering project under the EU's 5th Framework Programme (2002-2004) focused on enhancing molecular science and engineering through grid computing. Coordinated by the University of Tartu, the project unites several partners, including the University of Ulster and Forschungszentrum Jülich, to create large-scale databases and perform extensive molecular calculations. With work packages dedicated to data warehousing, molecular descriptor generation, and application testing, OpenMolGRID aims to revolutionize molecular design and synthesis, enabling the development of novel compounds and materials.

gagan
Download Presentation

OpenMolGRID: Advancing Molecular Science Through Distributed Computing in the EU

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related