A semantic Grid for molecular science
Glen, Robert C
Rzepa, Henry S
Stewart, James J P
Townsend, Joseph A
Willighagen, Egon L
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Murray-Rust, P., Glen, R. C., Rzepa, H. S., Stewart, J. J. P., Townsend, J. A., Willighagen, E. L., & Yong, Z. (2008). A semantic Grid for molecular science.
Proceedings of the 2003 UK e-Science All Hands Meeting, 31st August - 3rd September, Nottingham UK
The properties of molecules have very well defined semantics and allow the creation of a semantic GRID. Markup languages (CML - Chemical Markup Language) and dictionary-based ontologies have been designed to support a wide range of applications, including chemical supply, publication and the safety of compounds. Many properties can be computed by Quantum Mechanical (QM) programs and we have developed a "black-box" system based on XML wrappers for all components. This is installed on a Condor system on which we have computed properties for 250, 000 compounds. The results of this will be available in an OpenData/OpenSource peer-to-peer (P2P) system (WorldWide Molecular Matrix - WWMM).
grid, semantics, CML, XML, Condor, open source, molecules
This record's URL: http://www.dspace.cam.ac.uk/handle/1810/197085