OpenMolGRID: Using Automated Workflows in GRID Computing Environment

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.

• Type: Conference
• Year: 2005
• Where: EGC
• Authors: Sulev Sild, Uko Maran, Mathilde Romberg, Bernd Schuller, Emilio Benfenati
• Keywords: Distributed And Parallel Computing, EGC 2005, Model Development, QSPR Model Development, Quantitative Structure Activity/Property