OpenMolGRID: using automated workflows in GRID computing environment

Authors:
Sulev Sild;Uko Maran;Mathilde Romberg;Bernd Schuller;Emilio Benfenati
Affiliations:
Department of Chemistry, University of Tartu, Tartu, Estonia;Department of Chemistry, University of Tartu, Tartu, Estonia;Forschungszentrum Jülich GmbH, ZAM, Jülich, Germany;Forschungszentrum Jülich GmbH, ZAM, Jülich, Germany;Istituto di Ricerche Farmacologiche “Mario Negri”, Milano, Italy
Venue:
EGC'05 Proceedings of the 2005 European conference on Advances in Grid Computing
Year:
2005

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Abstract

Quantitative Structure Activity/Property Relationship (QSAR/QSPR) model development is a complex and time-consuming procedure involving data gathering and preparation. It plays an important role in the drug discovery pipeline, which still is mostly done manually. The current paper describes the automated workflow support of the OpenMolGRID system and provides a case study for the automation of the QSPR model development process in the Grid.