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@ARTICLE{Dubitzky:37807,
      author       = {Dubitzky, W. and McCourt, D. and Galushka, M. and Romberg,
                      M. and Schuller, B.},
      title        = {{G}rid-enabled data warehousing for molecular engineering},
      journal      = {Parallel computing},
      volume       = {30},
      issn         = {0167-8191},
      address      = {Amsterdam [u.a.]},
      publisher    = {North-Holland, Elsevier Science},
      reportid     = {PreJuSER-37807},
      pages        = {1019 - 1035},
      year         = {2004},
      note         = {Record converted from VDB: 12.11.2012},
      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.},
      keywords     = {J (WoSType)},
      cin          = {ZAM},
      ddc          = {004},
      cid          = {I:(DE-Juel1)VDB62},
      pnm          = {Betrieb und Weiterentwicklung des Höchstleistungsrechners},
      pid          = {G:(DE-Juel1)FUEK254},
      shelfmark    = {Computer Science, Theory $\&$ Methods},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000224994300003},
      doi          = {10.1016/j.parco.2004.07.009},
      url          = {https://juser.fz-juelich.de/record/37807},
}