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Open Computing GRID for Molecular Science and Engineering

Objective

The specific objectives of this project are as follows: (1) To use EUROGRID for integrating heterogeneous and distributed databases for computational molecular engineering, (2) To use EUROGRID for integrating relevant existing tools for carrying out molecular modeling, (3) To provide a solid foundation for the design of next generation molecular engineering tools (prediction of molecular structures with target properties), (4) To provide secure global access to highly sensitive R&D information resources through EUROGRID infrastructure, (5) To promote the use of the OpenMolGRID environment for scientific and industrial end-users, and (6) To carry out representative tests for globalised life science applications. The specific objectives of this project are as follows: (1) To use EUROGRID for integrating heterogeneous and distributed databases for computational molecular engineering, (2) To use EUROGRID for integrating relevant existing tools for carrying out molecular modeling, (3) To provide a solid foundation for the design of next generation molecular engineering tools (prediction of molecular structures with target properties), (4) To provide secure global access to highly sensitive R&D information resources through EUROGRID infrastructure, (5) To promote the use of the OpenMolGRID environment for scientific and industrial end-users, and (6) To carry out representative tests for globalised life science applications.

OBJECTIVES
The specific objectives of this project are as follows: (1) To use EUROGRID for integrating heterogeneous and distributed databases for computational molecular engineering, (2) To use EUROGRID for integrating relevant existing tools for carrying out molecular modeling, (3) To provide a solid foundation for the design of next generation molecular engineering tools (prediction of molecular structures with target properties), (4) To provide secure global access to highly sensitive R&D information resources through EUROGRID infrastructure, (5) To promote the use of the OpenMolGRID environment for scientific and industrial end-users, and (6) To carry out representative tests for globalised life science applications.

DESCRIPTION OF WORK
The OpenMolGRID project will address large-scale molecular design problems. The molecular design in a large is essentially based on warehousing and data mining. Data warehousing techniques are needed to collect relevant data from distributed and heterogeneous databases. Data mining techniques (MLR, PCA, PLS, ANN, etc) are used to build predictive QSPR/QSAR models. The Grid approach is vitally essential, since the amount of data is huge and model building is computationally very demanding. The first step to address these issues is to use EUROGRID infrastructure for adaption of existing software modules, and to make solid foundation for next step molecular engineering tools. This involves the design of seamless and unified user interface and providing adapters to make software grid-aware. The second step is to use OpenMolGRID system to develop prototype application for generation molecular structures with given chemical properties or biological activities. Thirdly, the OpenMolGRID will involve intensive testing of developed system by academic and industrial users on real application (multi-drug resistance, GPCR activity, toxicity).

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

FORSCHUNGSZENTRUM JUELICH GMBH
Address
Leo Brandt Strasse
52425 Juelich
Germany

Participants (4)

COMGENEX KUTATO-FEJLESZTOE RESZVENYTARSASAG
Hungary
Address
Dozsa Gy. U. 13
2000 Szentendre
ISTITUTO DI RICERCHE FARMACOLOGICHE "MARIO NEGRI"
Italy
Address
Via Eritrea 62
Milano
UNIVERSITY OF TARTU
Estonia
Address
Ulikooli 18
50090 Tartu
UNIVERSITY OF ULSTER
United Kingdom
Address
Cromore Road
BT52 1SA Coleraine