Grid-enabled data warehousing for molecular engineering

  • Authors:

  • Werner Dubitzky;Damian McCourt;Mykola Galushka;Mathilde Romberg;Bernd Schuller

  • Affiliations:

  • School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, United Kingdom and Faculty of Informatics, University of Ulster, Shore Road, Newtonabbey, Co Antrim BT37 OQB, Nort ...;School of Biomedical Sciences, University of Ulster, Coleraine, Northern Ireland, United Kingdom;Northern Ireland Knowledge Engineering Laboratory, University of Ulster, Jordanstown, Northern Ireland, United Kingdom;Research Center Jülich, Central Institute of Applied Mathematics, Jülich, Germany;Research Center Jülich, Central Institute of Applied Mathematics, Jülich, Germany

  • Venue:
  • Parallel Computing - Special issue: High-performance parallel bio-computing
  • Year:
  • 2004

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Abstract

Molecular engineering is concerned with the design and manufacturing of novel chemical compounds and materials. Molecular engineering for drug development is complex, time-consuming, and expensive. To lower costs and improve the overall drug development process, information technology (IT) is increasingly employed in the molecular engineering phase. Key IT components for molecular engineering include public and proprietary databases containing information on molecular structures and properties and computational models capable of calculating global properties of molecular structures based on structural and other descriptors characterizing the compound. Recently data mining and data warehousing have become critical tools in the molecular engineering process. Increasingly, some of the computational resources--such as data and information bases, computational models, compute power to execute these models, specialized data mining algorithms--required to develop a new compound are not available locally, but accessible via the global computing network infrastructure. This paper describes a Grid-based approach to molecular engineering. Focus of this paper is placed on the data warehousing of the OpenMolGRID system.