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.
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Katritzky, A.R., Maran, U., Lobanov, V.S., Karelson, M.: Structurally Diverse QSPR Correlations of Technologically Relevant Physical Properties. J. Chem. Inf. Comput. Sci. 40, 1–18 (2000)
Katritzky, A.R., Fara, D.C., Petrukhin., R., Tatham, D.B., Maran, U., Lomaka, A., Karelson, M.: The Present Utility and Future Potential for Medicinal Chemistry of QSAR/QSPR with Whole Molecule Descriptors. Curr. Top. Med. Chem. 2, 1333–1356 (2002)
Karelson, M.: Molecular Descriptors in QSAR/QSPR. John Wiley & Sons, New York (2000)
Kowalski, B.R. (ed.): Chemometrics: Mathematics and Statistics in Chemistry. Nato Science Series: C, vol. 138. Kluwer Academic Publishers, Dordrecht (1984)
Leardi, R.: Nature-Inspired Methods in Chemometrics: Genetic Algorithms and Artificial Neural Networks. Elsevier, Amsterdam (2003)
Maran, U., Sild, S.: QSAR Modeling of Mutagenicity on Non-congeneric Sets of Organic Compounds. In: Dubitzky, W., Azuaje, F. (eds.) Artificial Intelligence Methods and Tools for Systems Biology, pp. 19–36. Kluwer Academic Publishers, Dordrecht (2004)
Business Process Execution Language for Web Services. Version 1.0. 31-July-2002, By F. Curbera (IBM), Y. Goland (BEA Systems), J. Klein (Microsoft), F. Leymann (IBM), D. Roller (IBM), S. Thatte(Microsoft - Editor), and S. Weerawarana (IBM). Copyright 2001-2002 BEA Systems, International Business Machines Corporation, Microsoft Corporation, Inc, http://www-106.ibm.com/developerworks/library/ws-bpel1/
Muehlen, z., Becker, M.: Jörg: WPDL – State-of-the-Art and Directions of a Meta-Language for Workflow Processes. In: Bading, L., et al. (eds.) Proceedings of the 1st KnowTech Forum, Potsdam 1999, September 17th-19th (1999)
Butina, D., Segall, M.D., Frankcombe, K.: Predicting ADME properties in silico: methods and models. Drug Discovery Today 7, S83–S88 (2002)
Katritzky, A.R., Oliferenko, A.A., Oliferenko, P.V., Petrukhin, P., Tatham, D.B., Maran, U., Lomaka, A., Acree Jr., W.E.: A General Treatment of Solubility. Part 1. The QSPR Correlation of Solvation Free Energies of Single Solutes in Series Solvents. J. Chem. Inf. Comput. Sci. 43, 1794–1805 (2003)
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Sild, S., Maran, U., Romberg, M., Schuller, B., Benfenati, E. (2005). OpenMolGRID: Using Automated Workflows in GRID Computing Environment. In: Sloot, P.M.A., Hoekstra, A.G., Priol, T., Reinefeld, A., Bubak, M. (eds) Advances in Grid Computing - EGC 2005. EGC 2005. Lecture Notes in Computer Science, vol 3470. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11508380_48
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DOI: https://doi.org/10.1007/11508380_48
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-26918-2
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