000037807 001__ 37807
000037807 005__ 20180210122935.0
000037807 0247_ $$2DOI$$a10.1016/j.parco.2004.07.009
000037807 0247_ $$2WOS$$aWOS:000224994300003
000037807 037__ $$aPreJuSER-37807
000037807 041__ $$aeng
000037807 082__ $$a004
000037807 084__ $$2WoS$$aComputer Science, Theory & Methods
000037807 1001_ $$0P:(DE-HGF)0$$aDubitzky, W.$$b0
000037807 245__ $$aGrid-enabled data warehousing for molecular engineering
000037807 260__ $$aAmsterdam [u.a.]$$bNorth-Holland, Elsevier Science$$c2004
000037807 300__ $$a1019 - 1035
000037807 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article
000037807 3367_ $$2DataCite$$aOutput Types/Journal article
000037807 3367_ $$00$$2EndNote$$aJournal Article
000037807 3367_ $$2BibTeX$$aARTICLE
000037807 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000037807 3367_ $$2DRIVER$$aarticle
000037807 440_0 $$012681$$aParallel Computing$$v30$$x0167-8191
000037807 500__ $$aRecord converted from VDB: 12.11.2012
000037807 520__ $$aMolecular engineering is concerned with the design and manufacturing of novel chemical compounds and materials. Molecular engineering for drug development is complex, time-consuming, and expensive. To lower costs and improve the overall drug development process, information technology (IT) is increasingly employed in the molecular engineering phase. Key IT components for molecular engineering include public and proprietary databases containing information on molecular structures and properties and computational models capable of calculating global properties of molecular structures based on structural and other descriptors characterizing the compound. Recently data mining and data warehousing have become critical tools in the molecular engineering process. Increasingly, some of the computational resources-such as data and information bases, computational models, compute power to execute these models, specialized data mining algorithms-required to develop a new compound are not available locally, but accessible via the global computing network infrastructure. This paper describes a Grid-based approach to molecular engineering. Focus of this paper is placed on the data warehousing of the OpenMolGRID system. (C) 2004 Elsevier B.V. All rights reserved.
000037807 536__ $$0G:(DE-Juel1)FUEK254$$2G:(DE-HGF)$$aBetrieb und Weiterentwicklung des Höchstleistungsrechners$$cI03$$x0
000037807 588__ $$aDataset connected to Web of Science
000037807 650_7 $$2WoSType$$aJ
000037807 65320 $$2Author$$agrid computing
000037807 65320 $$2Author$$adata warehousing
000037807 65320 $$2Author$$amolecular engineering
000037807 7001_ $$0P:(DE-HGF)0$$aMcCourt, D.$$b1
000037807 7001_ $$0P:(DE-HGF)0$$aGalushka, M.$$b2
000037807 7001_ $$0P:(DE-Juel1)132243$$aRomberg, M.$$b3$$uFZJ
000037807 7001_ $$0P:(DE-Juel1)132261$$aSchuller, B.$$b4$$uFZJ
000037807 773__ $$0PERI:(DE-600)1466340-5$$a10.1016/j.parco.2004.07.009$$gVol. 30, p. 1019 - 1035$$p1019 - 1035$$q30<1019 - 1035$$tParallel computing$$v30$$x0167-8191$$y2004
000037807 8567_ $$uhttp://dx.doi.org/10.1016/j.parco.2004.07.009
000037807 909CO $$ooai:juser.fz-juelich.de:37807$$pVDB
000037807 9131_ $$0G:(DE-Juel1)FUEK254$$bInformation$$kI03$$lWissenschaftliches Rechnen$$vBetrieb und Weiterentwicklung des Höchstleistungsrechners$$x0
000037807 9141_ $$y2004
000037807 915__ $$0StatID:(DE-HGF)0010$$aJCR/ISI refereed
000037807 9201_ $$0I:(DE-Juel1)VDB62$$d31.12.2007$$gZAM$$kZAM$$lZentralinstitut für Angewandte Mathematik$$x0
000037807 970__ $$aVDB:(DE-Juel1)47110
000037807 980__ $$aVDB
000037807 980__ $$aConvertedRecord
000037807 980__ $$ajournal
000037807 980__ $$aI:(DE-Juel1)JSC-20090406
000037807 980__ $$aUNRESTRICTED
000037807 981__ $$aI:(DE-Juel1)JSC-20090406