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Research project

From Lab to Literature and back

Project overview

The Comb-e-Chem e-science project sought to provide an end-to-end knowledge pipeline for chemical data and information from laboratory creation to literature re-use by bringing the state-of-the-art in Computer Science to the workplace of chemistry researchers.The overall aim was to show what could be done and to influence thinking in the area. As a result of its work, new ideas and challenges have emerged consistent with the original aims. The interdisciplinary team of computer scientists, chemists and statisticians, now strengthened and expanded, seeks the support of a Platform Grant to maintain and develop its unique identity and to address new ideas and challenges that have emerged within the wider area of integrated chemical informatics. This will allow us the flexibility to respond rapidly to new developments in the field, for example, with pilot projects to pump prime new funding in the areas such as the smart Laboratory, automation of experimental design and analysis, and the linking of experimental data with calculations and simulations. Overall we will continue to apply the most modern thinking in e-Science to improve the efficiency of knowledge aquisition, dissemination and utilisation using the chemical sciences as an exemplar.

Staff

Lead researchers

Professor Jeremy Frey

Professor of Physical Chemistry
Connect with Jeremy

Email: J.G.Frey@soton.ac.uk

Other researchers

Professor Jonathan Essex

Professor
Research interests
  • Molecular simulations of biological systems
  • Computer aided drug discovery
  • Method development in molecular simulations
Connect with Jonathan

Email: J.W.Essex@soton.ac.uk

Professor Mike Surridge

Professor of Information Technology
Research interests
  • Computer Networks Security
  • Automated cyber security risk assessment and management
Connect with Mike

Email: ms8@soton.ac.uk

Emeritus Professor Susan Lewis

Connect with Susan

Email: S.M.Lewis@soton.ac.uk

Professor Dave Woods

Professor of Statistics
Research interests
  • Design of experiments
  • Bayesian statistics
  • Statistical computing
Connect with Dave

Email: D.Woods@soton.ac.uk

Professor Sujit Sahu

Professor of Statistics
Research interests
  • Applied Bayesian modelling
  • Bayesian computation
  • Spatio-temporal data modelling
Connect with Sujit

Email: S.K.Sahu@soton.ac.uk

Collaborating research institutes, centres and groups

Research outputs

Classification of water molecules in protein binding sites
Caterina Barillari, Justine Taylor, Russell Viner & Jonathan W. Essex, 2007, Journal of the American Chemical Society, 129(9), 2577-2587
DOI: 10.1021/ja066980q
Type: article
Bringing chemical data onto the semantic web
Kieron R. Taylor, Robert Gledhill, Jonathan W. Essex, Jeremy G. Frey, S.W. Harris & Dave C. De Roure, 2006, Journal of Chemical Information and Modeling, 46(3), 939-952
DOI: 10.1021/ci050378m
Type: article
A computer-aided drug discovery system for chemistry teaching
Robert Gledhill, Sarah Kent, Brian Hudson, W. Graham Richards, Jonathan W. Essex & Jeremy G. Frey, 2006, Journal of Chemical Information and Modeling, 46(3), 960-970
DOI: 10.1021/ci050383q
Type: article
The semantic grid and chemistry: experiences with CombeChem
Kieron Taylor, J.W. Essex, Jeremy G. Frey, H.R. Mills, G. Hughes & E.J. Zaluska, 2006, Journal of Web Semantics, 4(2), 84-101
DOI: 10.1016/j.websem.2006.03.003
Type: article