Chemoinformatics Research Group
Our work in chemoinfomatics and bioinformatics involves the development of new algorithmic techniques for processing databases of chemical and biological structures, with much of it being carried out in collaboration with pharmaceutical and agrochemical companies, as well as other academic departments in the University of Sheffield (including Automatic Control and Systems Engineering, Chemistry, and Molecular Biology and Biotechnology). Previous chemoinformatics research has included methods for 2D and 3D substructure searching, chemical reaction indexing, pharmacophore analysis, ligand docking, and chemical patents.
Current research focuses on three main areas: molecular similarity measures; the analysis of molecular diversity and the design of combinatorial libraries; and the representation and searching of biological macromolecules (this work being carried out as part of a long-established collaboration with Dr Peter Artymiuk´s protein crystallography group). We have particular expertise in algorithmic technqiues such as data mining, graph theory and evolutionary computing.
Please use the About the Chemoinformatics Research Group box on the right to learn more about our work. In particular, you might like to look at:
Details of the Chemoinformatics Research Group Staff and Students