Our Research Themes

Chemoinformatics research involves the application of computer and information systems to problems in the field of chemistry. We work in partnership with pharmaceutical and other chemical companies, as well as other academic departments in the University of Sheffield including Automatic Control and Systems Engineering, Chemistry and Neuroscience. Our main areas of focus are the development and evaluation of virtual screening methods including 2D and 3D similarity searching; de novo design in which novel compounds are designed to fit various constraints; and the application of chemoinformatics techniques to drug discovery. We have particular expertise in data mining, graph theory and evolutionary computing.

Key research areas

Current research carried out by the Chemoinformatics Research Group focuses on three main areas:

  • Virtual screening methods – the computer-based prediction of the properties of compounds
  • De novo design – the design of novel compounds to fit various drug design constraints
  • Applications of chemoinformatics techniques to drug discovery problems. This is carried out through collaborations with the departments of Chemistry, Biomedical Sciences and Neuroscience at the University of Sheffield. We have particular expertise in algorithmic techniques such as data mining, graph theory and evolutionary computing.