Chemoinformatics Research Group


Chemoinformatics research involves the use of information and computer systems to problems and situations in the field of chemistry. Our research group’s work in chemoinfomatics and bioinformatics involves the development of new algorithmic techniques for processing databases of chemical and biological structures.

We work in partnership 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. Our previous chemoinformatics research has included developing methods for 2D and 3D substructure searching, chemical reaction indexing, pharmacophore analysis, ligand docking, and chemical patents.

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.


Our research has had extensive impact on the drug discovery process: both through software developed in the group being distributed to the pharmaceutical industry; and through the extensive adoption of algorithms and methods published by the group in the open literature. You can find out more in our impact case studies.

Awards and recognition

In 2012 the Chemoinformatics Research Group was awarded the 2012 UKeiG Jason Farradane Award, in recognition of its outstanding 40 year contribution to the information field. The prize was awarded to the three current members of the group, Professor Val Gillet, Dr John Holliday and Professor Peter Willett. The judges recognised the Group's status as one of the world's leading centres of Chemoinformatics research, a major contributor to the field of information science, and recognised its success in raising the profile of the information profession.

Peter Willett is the only person to have been the recipient of all three of the American Chemical Society’s awards for contributions to chemoinformatics and the pharmaceutical industry: the 1993 Herman Skolnik Award, the 2005 Award for Computers in Chemical and Pharmaceutical Research, and the 2010 Patterson-Crane Award.

How can we help you?

We can provide a range of services from consultancy and collaborative partnerships with industry, to joint research projects with academic colleagues.

If you would like to work with us, please get in touch.