| Title: | A semantic Grid for molecular science |
| Authors: | Murray-Rust, Peter Glen, Robert C Rzepa, Henry S Stewart, James J P Townsend, Joseph A Willighagen, Egon L Yong, Zhang |
| Keywords: | grid semantics CML XML Condor open source molecules |
| Issue Date: | 26-Jun-2008 |
| Abstract: | 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). |
| Description: | Proceedings of the 2003 UK e-Science All Hands Meeting, 31st August - 3rd September, Nottingham UK |
| URI: | http://www.dspace.cam.ac.uk/handle/1810/197085 |
| Appears in Collections: | CeSC - Scholarly works in eScience |
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