CombeChem Publications
The CombeChem publication database is available in the following formats: BiBTeX, RTF, PS, PDF and Endnote.
Alphabetical by First Author
1. Bachler, M., Shum, S. B., Chen-Burger, Y.-H., Dalton, J., De Roure, D., Eisenstadt, M., Frey, J., Komzak, J., Michaelides, D., Page, K., Potter, S., Shadbolt, N. and Tate, A., Collaboration in the Semantic Grid: a Basis for e-Learning. in Grid Learning Services (GLS'2004) at the 7th International Conference on Intelligent Tutoring Systems Workshop (ITS'2004), (Maceio, Brazil, 2004). http://eprints.ecs.soton.ac.uk/11164/
2. Bachler, M., Buckingham-Shum, S., Chen-Burger, J., Dalton, J., Roure, D. D., Eisenstadt, M., Frey, J., Komzak, J., Michaelides, D., Page, K., Potter, S., Shadbolt, N. and Tate, A., Chain ReAKTing: Collaborative Advanced Knowledge Technologies in the CombeChem Grid. in UK e-Science All Hands Meeting, (Nottingham, UK, 2004). http://eprints.soton.ac.uk/15883/
3. Bachler, M., Buckingham Shum, S., Chen-Burger, J., Dalton, J., De Roure, D., Eisenstadt, M., Komzak, J., Michaelides, D., Page, K., Potter, S., Shadbolt, N. and Tate, A., Collaborative Tools in the Semantic Grid. in GGF11 - The Eleventh Global Grid Forum, (Honolulu, Hawaii, USA, 2004). http://eprints.ecs.soton.ac.uk/9439/
4. Buckingham Shum, S., De Roure, D., Eisenstadt, M., Shadbolt, N. and Tate, A., CoAKTinG: Collaborative Advanced Knowledge Technologies in the Grid. in Second Workshop on Advanced Collaborative Environments, (Edinburgh, UK, 2002). http://eprints.ecs.soton.ac.uk/archive/00006791/
5. Christensen, S. W., Ensemble Construction via Designed Output Distortion. Lecture Notes in Computer Science, 2709, 286-295. 2003. http://www.springerlink.com/index/6BLFYULTXDLW7G49.pdf
6. Christensen, S. W., Sinclair, I. and Reed, P. A. S., Designing committees of models through deliberate weighting of data points. Journal of Machine Learning Research, 4, (1). 39-66. 2004. http://portal.acm.org/citation.cfm?id=945368
7. Coles, S. J., Frey, J. G., Hursthouse, M. B., Light, M. E., Milsted, A. J., Carr, L. A., De Roure, D., Gutteridge, C. J., Mills, H. R., Meacham, K. E., Surridge, M., Lyon, E., Heery, R., Duke, M. and Day, M., An E-Science Environment for Service Crystallographys from Submission to Dissemination. . Journal of Chemical Information and Modeling, 2006. http://eprints.soton.ac.uk/26845/ and http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050362w
8. Coles, S. J., Frey, J. G., Hursthouse, M. B., Light, M. E., Surridge, M., Meacham, K. E., Marvin, D. J., De Roure, D. C. and Mills, H. R., Grid/Web enhancements to the National Crystallographic Service: experiences with an interactive e-Science demonstrator. in Euroweb 2002 - the Web and the GRID: from e-Science to e-Business, (Oxford, UK, 2002). http://eprints.soton.ac.uk/346/ and http://www.bcs.org/server.php?show=ConWebDoc.4081
9. De Roure, D., Jennings, N. R. and Shadbolt, N. R., Research Agenda for the Semantic Grid - A Future e-Science Infrastructure. National e-Science Centre, Edinburgh, UK, 2001. http://eprints.ecs.soton.ac.uk/archive/00006350/
10. De Roure, D., On Self-Organization and the Semantic Grid. 2003. http://www.semanticgrid.org/docs/selforg.html
11. De Roure, D. and Hendler, J. A., E-Science: the Grid and the Semantic Web. IEEE Intelligent Systems, 19, (1). 65-71. 2004. http://eprints.ecs.soton.ac.uk/9977 and http://csdl.computer.org/comp/mags/ex/2004/01/x1065abs.htm
12. De Roure, D., Gil, Y. and Hendler, J., E-Science Special Issue. IEEE Intelligent Systems, 19, (1). 2004. http://csdl2.computer.org/comp/mags/ex/2004/01/x1024.pdf
13. De Roure, D., Jennings, N. R. and Shadbolt, N. R., The Semantic Grid: Past, Present, and Future. Proceedings of the IEEE, 93, (3). 669-681. 2005. http://eprints.ecs.soton.ac.uk/9976/
14. De Roure, D., Jennings, N. R. and Shadbolt, N. R., The Semantic Grid - A future e-Science infrastructure. Berman, F., Fox, G. and Hey, A. J. G. John Wiley and Sons Ltd., 2003, 437-470. http://eprints.ecs.soton.ac.uk/6869/
15. De Roure, D., Baker, M. A., Jennings, N. R. and Shadbolt, N. R., The evolution of the Grid. Berman, F., Fox, G. and Hey, A. J. G. John Wiley and Sons Ltd, 2003, 65-100. http://eprints.ecs.soton.ac.uk/6871/
16. De Roure, D. and Goble, C., Building the Semantic Grid. Dongarra, J., Zima, H., Hoisie, A., Yang, L. and Martino, B. D. American Scientific Publishers, 2005, http://www.aspbs.com/grid.html
17. De Roure, D., Semantic Grid and Pervasive Computing. in GGF9 Semantic Grid Workshop, (Chicago, IL, 2003). http://www.semanticgrid.org/GGF/ggf9/gpc/
18. Dialani, V., Miles, S., Moreau, L., Roure, D. D. and Luck, M., Transparent, fault tolerance for web services based architectures, Lecture Notes in Computer Science,Springer-Verlag, 2002. in Euro-Par 2002. 8th International Euro-Par Conference, (Paderborn, Germany, 2002). http://eprints.ecs.soton.ac.uk/7317/ and http://citeseer.ist.psu.edu/dialani02transparent.html
19. EU Expert Group, Next Generation Grid(s) 2005 —2010. European Commission, Brussels, 2003. ftp://ftp.cordis.lu/pub/ist/docs/ngg_eg_final.pdf
20. Fey, N., Tsipis, A. C., Harris, S. E., Harvey, J. N., Orpen, A. G. and Manson, R. A., Development of a Ligand Knowldege Base, Part 1: Computational Descriptors for Phosphorus Donor Ligands. Chemistry - A European Journal, 12, (1). 291 - 302. 2005. http://www3.interscience.wiley.com/cgi-bin/fulltext/112140401/HTMLSTART
21. Fey, N., Harris, S. E., Harvey, J. N. and Orpen, A. G., Adding Value to Crystallographically-Derived Ligand Knowledge Bases
J. Chem. Inf. Model., 46, 912-929. 2006. http://pubs.acs.org/cgi-bin/abstract.cgi/jcisd8/2006/46/i02/abs/ci0504768.html
22. Frey, J. G., De Roure, D. and Carr, L. A., Publication At Source: Scientific Communication from a Publication Web to a Data Grid. in Euroweb 2002 Conference, The Web and the GRID: from e-science to e-business, (Oxford, UK, 2002). http://eprints.ecs.soton.ac.uk/archive/00007852/
23. Frey, J. G., Hughes, G. V., Mills, H. R., schraefel, m. c., Smith, G. M. and De Roure, D., Less is More: Lightweight Ontologies and User Interfaces for Smart Labs. in UK eScience All Hands Meeting, (Nottingham, UK, 2004). http://eprints.ecs.soton.ac.uk/10100/
24. Frey, J. G., Dark Lab or Smart Lab: The Challenges for 21st Century Laboratory Software. Org. Proc. Res. Dev., 8, (6). 1024-1035. 2004. http://eprints.soton.ac.uk/20201/ and http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/op049895g
25. Frey, J. G., Bradley, M., Essex, J. W., Hursthouse, M. B., Lewis, S. M., Luck, M. M., Moreau, L., De Roure, D. C., Surridge, M. and Welsh, A. H., Combinatorial chemistry and the Grid. Berman, F., Hey, A. J. G. and Fox, G. C. Wiley Series in Communications Networking and Distributed Systems, John Wiley & Sons Ltd., 2003, 945-962. http://eprints.soton.ac.uk/325/
26. Frey, J. G., Comb-e-Chem - an e-science research project. Ford, M., Livingstone, D., Dearden, J. and Van der Waterbeemd, H. Blackwell, 2003, 395-398. http://eprints.soton.ac.uk/802/
27. Frey, J. G., De Roure, D., schraefel, m. c., Mills, H., Fu, H., Peppe, S., Hughes, G., Smith, G. and Payne, T. R., Context Slicing the Chemical Aether. in First International Workshop on Hypermedia and the Semantic Web, (Nottingham, UK, 2003). http://eprints.ecs.soton.ac.uk/8790/
28. Fu, H. and Frey, J. G., Semantic description and tracking of analysis of chemical data. in Second International Workshop on the Knowledge Grid and Grid Intelligence, (Beijing, China, 2004). http://eprints.soton.ac.uk/11240/
29. Gelbrich, T., Threlfall, T. L., Huth, S., Seeger, E. and Hursthouse, M. B., Investigation of Structural Relationships between Racemic Alkali and Ammonium Hydrogen Tartrates and their Chiral Counterparts. Zeitschrift für anorganische und allgemeine Chemie, 630, (10). 1451-1458. 2004. http://eprints.soton.ac.uk/20209/ and http://doi.wiley.com/10.1002/zaac.200400139
30. Gelbrich, T. and Hursthouse, M. B., A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals. Cryst. Eng. Comm, 7, 324-336. 2005. http://eprints.soton.ac.uk/20809/ and http://www.rsc.org/publishing/journals/CE/article.asp?doi=b502484f
31. Gerber, S., Krautscheid, H., Gelbrich, T. and Vollmer, H., Synthesis and Crystal Structures of Heterometallic AgI/FeII Coordination Polymers: (Me3PhN)2[Ag2Fe(SCN)6], (Me3PhN)6[Ag6Fe3(ECN)18] (E = S, Se) und (Me3PhN)4[Ag2Fe(SCN)8]. Zeitschrift für anorganische und allgemeine Chemie, 630, (10). 1427 - 1432. 2004. http://www3.interscience.wiley.com/cgi-bin/abstract/109594385/ABSTRACT
32. Gledhill, R., Kent, S., Hudson, B., Richards, W. G., Essex, J. W. and Frey, J. G., A Computer-Aided Drug Discovery System for Chemistry Teaching. J. Chem. Inf & Mod, 46, (3). 960-970. 2006. http://eprints.soton.ac.uk/30135/ and http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050383q
33. Goble, C. A. and De Roure, D., The Grid: an application of the semantic web. ACM SIGMOD Record, 31, (4). 65-70. 2002. http://eprints.ecs.soton.ac.uk/9192/
34. Goble, C. and De Roure, D., The Semantic Grid: Myth Busting and Bridge Building. in 16th European Conference on Artificial Intelligence (ECAI-2004), (Valencia, Spain, 2004). http://www.semanticgrid.org/docs/ECAISemanticGrid/ECAISemanticGridFinal.pdf
35. Goble, C. A., De Roure, D., Shadbolt, N. R. and Fernandes, A. A. A., Enhancing Services and Applications with Knowledge and Semantics. Foster, I. and Kesselman, C. Morgan-Kaufmann, 2004, 431-458. http://www.elsevier.com/wps/find/bookdescription.cws_home/699905/description
36. Goble, C. and De Roure, D., The Semantic Web and Grid Computing. Kashyap, V. and Shklar, L. Frontiers in Artificial Intelligence and Applications, IOS Press, 2002, http://www.semanticgrid.org/documents/swgc/swgc-final.pdf
37. Heery, R., Duke, M., Day, M., Lyon, L., Coles, S., Frey, J., Hursthouse, M., Carr, L. and Gutteridge, C., Integrating research data into the publication workflow: eBank experience. in PV-2004: Ensuring the Long-Term Preservation and Adding Value to the Scientific and Technical Data, (Frascati, Italy, 2004). http://eprints.soton.ac.uk/9705/
38. Hughes, G., Mills, H., Roure, D. D., Frey, J. G., Moreau, L., schraefel, m., Smith, G. and Zaluska, E., The Semantic Smart Laboratory: A system for supporting the chemical eScientist. Org. Biomol. Chem., 2, 1-10. 2004. http://eprints.ecs.soton.ac.uk/10099/
39. Hursthouse, M., High-throughput chemical crystallography (HTCC): meeting and greeting the combichem challenge. Crystallography Reviews, 10, 85-96. 2004. http://www.ingentaconnect.com/content/tandf/gcrr/2004/00000010/00000001/art00001
40. Luck, M., McBurney, P. and Preist, C., A Manifesto for Agent Technology: Towards Next Generation Computing. Journal of Autonomous Agents and Multi-Agent Systems, 9, (3). 203-252. 2004. http://eprints.ecs.soton.ac.uk/10225/
41. Lyon, L., Heery, R., Duke, M., Coles, S., Frey, J., Hursthouse, M., Carr, L. and Gutteridge, C., eBank UK: linking research data, scholarly communication and learning in UK e-Science All Hands Meeting, (Nottingham, UK, 2004). http://eprints.soton.ac.uk/8183/ and http://www.allhands.org.uk/proceedings/papers/237.pdf
42. Lyon, L., Coles, S., Carr, L., Heery, R., Hursthouse, M., Gutteridge, C., Duke, M., Frey, J. and De Roure, D., eBank UK Linking Research Data, Scholarly Communications and Learning. in GGF11 Workshop on Semantic Grid Applications, (Hawaii, USA, 2004). http://eprints.soton.ac.uk/12461/
43. Mansson, R. A., Welsh, A. H., Fey, N. and Orpen, A. G., "Statistical Modelling of a Ligand Knowledge Base". J. Chem. Inf. Model., submitted,
44. Mansson, R., Frey, J., Essex, J. and Welsh, A., Prediction of properties from simulations: A re-examination with modern statistical methods. Journal of Chemical Information and Modelling, 45, (6). 1791 - 1803. 2005. http://eprints.soton.ac.uk/15866/ and http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050056i
45. Moreau, L., Avila-Rosas, A., Dialani, V., Miles, S. and Liu, X., Agents for the Grid: A Comparison with Web Services (part II: Service Discovery). in Workshop on Challenges in Open Agent Systems, (Bologna, Italy, 2002). http://eprints.ecs.soton.ac.uk/archive/00007598/ and http://citeseer.ist.psu.edu/538865.html
46. Moreau, L., Agents for the Grid: A Comparison with Web Services (Part 1: the transport layer). in Second IEEE/ACM International Symposium on Cluster Computing and the Grid (CCGRID 2002), (Berlin, Germany, 2002). http://eprints.ecs.soton.ac.uk/archive/00007586/ and http://citeseer.ist.psu.edu/moreau2002agents.html
47. Rousay, E. R., Fu, H., Robinson, J. M., Essex, J. W. and Frey, J. G., Grid-based dynamic electronic publication: A case study using combined experiment and simulation studies of crown ethers at the air/water interface. Phil. Trans, Royal Soc., 2005. http://eprints.soton.ac.uk/20900/ and http://dx.doi.org/10.1098/rsta.2005.1630
48. schraefel, m. c., Hughes, G., Mills, H., Smith, G., Payne, T. and Frey, J., Breaking the Book: Translating the Chemistry Lab Book into a Pervasive Computing Lab Environment. in Conference on Human Factors in Computing Systems (CHI), (Vienna, Austria, 2004). http://eprints.ecs.soton.ac.uk/archive/00008780/
49. schraefel, m. c., Hughes, G., Mills, H., Smith, G. and Frey, J., Making Tea: Iterative Design through Analogy. In Proceedings of Designing Interactive Systems. in 2004 conference on Designing interactive systems: processes, practices, methods, and techniques, (Cambridge Mass, USA, 2004). http://eprints.ecs.soton.ac.uk/8672/
50. Smith, G. M. and schraefel, m. c., The Radial Scroll Tool: Scrolling Support for Stylus- or Touch-Based Document Interaction. in 17th annual ACM symposium on User interface software and technology (UIST), (Santa Fe, New Mexico, USA, 2004). http://eprints.ecs.soton.ac.uk/9247/
51. Szomszor, M. and Moreau, L., Recording and reasoning over data provenance in web and grid services. in International Conference on Ontologies, Databases and Applications of SEmantics (ODBASE'03), 2003). http://eprints.ecs.soton.ac.uk/9450/
52. Taylor, K. G., R. Essex, J.W.; Frey, J.G.; Harris, S.W.; De Roure, D.;, A Semantic Datagrid for Combinatorial Chemistry. in The 6th IEEE/ACM International Workshop (Seattle, 2005). http://eprints.ecs.soton.ac.uk/11778/ and http://ieeexplore.ieee.org/search/wrapper.jsp?arnumber=1542736 and http://dx.doi.org/doi:10.1109/GRID.2005.1542736
53. Taylor, K. R., Gledhill, R. J., Essex, J. R., Frey, J. G., Harris, S. W. and De Roure, D. C., Bringing Chemical Data onto the Semantic Web. J. Chem. Inf & Mod, 46, (3). 939-952. 2006. http://eprints.soton.ac.uk/32799/ and http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ci050378m
54. Tsipis, A. C., Orpen, A. G. and Harvey, J. N., Substituent effects and the mechanism of alkene metathesis catalyzed by ruthenium dichloride catalysts. Dalton Trans, 2849 - 2858. 2005. http://www.rsc.org/publishing/journals/DT/article.asp?doi=b506929g
55. Vivek, S., Tso, K. and De Roure, D., Mobile Link Services with MQSeries Everyplace. in First IEEE International Conference on Pervasive Computing and Communications (PerCom'03) (Fort Worth, Texas, 2003). http://eprints.ecs.soton.ac.uk/7240/
56. Ward, S. C., Hursthouse, M. B., Woods, D. C. and Lewis, S. M., Systematic study into the salt formation of functionalised organic substrates. in UK e-Science All Hands Meeting, (Nottingham, UK, 2003). http://eprints.soton.ac.uk/15855/ and http://www.nesc.ac.uk/events/ahm2003/AHMCD/pdf/040.pdf and http://eprints.soton.ac.uk/15842/ (Poster)
57. Waterhouse, T. H., Woods, D. C., Eccleston, J. A. and Lewis, S. M., Design selection criteria for discrimination/estimation for nested models and a binomial response. Journal of Statistical Planning and Inference, in press, 2006.
58. Welsh, A. H., Mansson, R. A., Frey, J. G. and Danos, L., Statistical Analysis of Second Harmonic Generation Experiments: A Phenomenological Model Chemometrics and Intelligent Laboratory Systems, 75, 45-54. 2005. http://eprints.soton.ac.uk/20930/ and http://dx.doi.org/10.1016/j.chemolab.2004.05.002
59. Woods, C. J., Frey, J. G. and J.W.Essex, The Application of Distributed Computing to the Investigation of Protein Conformational Change. in UK e-Science All Hands Meeting, (Nottingham, UK, 2004). http://eprints.soton.ac.uk/15881/
60. Woods, D. C., Designing experiments under random contamination with application to polynomial spline regression. Statistica Sinica, 15, 2005. http://eprints.soton.ac.uk/15837/ and http://www3.stat.sinica.edu.tw/statistica/J15N3/J15N32/J15N32.html
61. Woods, D. C., Lewis, S. M., Eccleston, J. A. and Russell, K. G., Designs for generalized linear models with several variables and model uncertainty. Technometrics, 2005. http://eprints.soton.ac.uk/15828
62. Woods, D. C. and Lewis, S. M., Designing experiments for binary data using search algorithms in 55th Session of the International Statistical Institute, (Sydney, Australia, 2005). http://eprints.soton.ac.uk/15854/
63. Woods, D. C., Grove, D. M., Liccardi, I., Lewis, S. M. and Frey, J. G., An eLearning website for the design and analysis of experiments with application to chemical processes. in Compstat 2006, 2006).
