OpenMolGRID: Molecular science and engineering in a grid context

P. Mazzatorta, E. Benfenati, B. Schuller, M. Romberg, D. McCourt, W. Dubitzky, S. Sild, M. Karelson, A. Papp, I. Bágyi, F. Darvas

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Modern approaches to chemistry and pharmacology deal with large-scale molecular design problems. The molecular design is essentially based on data warehousing and data mining. Data warehousing techniques are needed to collect relevant data from distributed and heterogeneous databases. Data mining techniques are used to build predictive quantitative structure-property and activity relationship models. Increasingly, the computational resources (databases and analysis and modeling programs) needed for molecular engineering are geographically distributed. Grid technology offers a framework to build distributed molecular engineering systems. The OpenMolGRID project is focused on integrating existing software modules into a Grid infrastructure, and on making a solid foundation for next step molecular engineering tools. This involves the design of a seamless and unified user interface and the provision of adapters to make software Grid-aware. The system will be used to develop prototype applications for the generation of molecular structures with given chemical properties or biological activities. It will be intensively tested by academic and industrial users on real applications (multi-drug resistance, G-protein-coupled receptors activity, and toxicity).

Original languageEnglish
Title of host publicationProceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications, PDPTA'04
EditorsH.R. Arabnia, J. Ni
Pages775-779
Number of pages5
Volume2
Publication statusPublished - 2004
EventProceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications, PDPTA'04 - Las Vegas, NV, United States
Duration: Jun 21 2004Jun 24 2004

Other

OtherProceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications, PDPTA'04
CountryUnited States
CityLas Vegas, NV
Period6/21/046/24/04

Keywords

  • Data Mining
  • Data Warehousing
  • Grid
  • Molecular Engineering
  • OpenMolGRID
  • QSAR/QSPR

ASJC Scopus subject areas

  • Engineering(all)

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  • Cite this

    Mazzatorta, P., Benfenati, E., Schuller, B., Romberg, M., McCourt, D., Dubitzky, W., Sild, S., Karelson, M., Papp, A., Bágyi, I., & Darvas, F. (2004). OpenMolGRID: Molecular science and engineering in a grid context. In H. R. Arabnia, & J. Ni (Eds.), Proceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications, PDPTA'04 (Vol. 2, pp. 775-779)