Our research in molecular informatics brings tools from computer science to chemistry, biosciences and earth sciences, integrating humans and machines in managing information.
- We have created Chemical Markup Language (CML), an expanding XML representation of molecular science including molecules, spectra, reactions, computational chemistry and solid state.
- We investigate how computers can be used in communication such as authoring papers/theses. We work closely with several publishers.
- We investigate how the chemical literature can be text-and data-mined to discover new science from heterogeneous data sources.
- We are automating the process of computational chemistry by providing expert wrappers to major programs. The results will support in silico prediction of molecular and reaction properties for use in safety, pharmaceutical design, enzyme processes.
- We are part of the UK eScience network and are developing the semantic Grid for chemistry. This Grid will seamlessly link databases and services and allow scientists to ask "GoogleTM-like" questions with chemical content.
- We are promoting Open source and Open data and are developing a peer-to-peer system for publishing molecular information at source so it becomes globally available.
Chemical Markup, XML and the Worldwide Web. Part 4. CML Schema, J. Chem. Inf. comp. Sci. ,, 2003, 43, issue 4
The World Wide Molecular Matrix - a peer-to-peer XML repository for molecules and properties. EuroWeb2002, 2002 The British Computer Society, 163-164
Scientific Publications in XML - towards a global knowledge base. Data Science 2002, 1, 84-98
Development of chemical markup language (CML) as a system for handling complex chemical content. New Journal of Chemistry, 2001, 25, 618-634
Chemical markup, XML and the World-Wide Web. 2. Information objects and the CMLDOM. J. Chem. Inf. Comput. Sci, 2001, 41, 1113-1123