Journal Article

PreJuSER-37807

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Grid-enabled data warehousing for molecular engineering

Dubitzky, W. ; McCourt, D. ; Galushka, M. ; Romberg, M.FZJ* ; Schuller, B.FZJ*

2004
North-Holland, Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.parco.2004.07.009

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. (C) 2004 Elsevier B.V. All rights reserved.

Keyword(s): J ; grid computing (auto) ; data warehousing (auto) ; molecular engineering (auto)

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Zentralinstitut für Angewandte Mathematik (ZAM)

Research Program(s):

1. Betrieb und Weiterentwicklung des Höchstleistungsrechners (I03)

Appears in the scientific report 2004

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