Research Guides

Department of Chemistry University of Oxford

Professor W.G. Richards

Physical & Theoretical Chemistry

Office: Inhibox Laboratory, 36-37 Pembroke St. Oxford OX1 1BP

Telephone: 44 (0) 1865 262 011


Computer-aided molecular design was a description of this work coined in this group which pioneered the topic and became one of the world's leading groups in a subject now vigorously pursued in industry, particularly pharmaceuticals, as well as academia. We no longer accept graduate students but work with postdocs and visitors.

Drugs are small molecules which bind to target macromolecules, DNA or protein. There are three possible scenarios: the macromolecular target is unknown; the protein is known, but the binding site is not identified; and in the ideal case we know the actual target site in atomic detail.

In the past we have developed methods to cover all three areas, but currently are concentrating on the application of pattern recognition techniques to handle masses of molecular data.

This was prompted by the success of our screensaver project which was the biggest computational chemistry project ever undertaken, involving screening 3.5 billion compounds against protein targets, led by the group using screen saver time on over three million personal computers in over 200 countries. Find out more about the ScreenSaver Lifesaver project here.

The screensaver project led to the formation of the spin-out company Inhibox Ltd ( where Professor Richards now conducts his research and is chairman of the company.

Professor Richards holds a number of non-executive directorships including IP Group Plc and is much involved in the creation of spin-out companies.



  1. Quantum Pharmacology, W.G. Richards, Butterworths, London, 2nd edn. (1983).
  2. Computer-aided molecular design, ed. W.G. Richards, IBC Press, (1989).
  3. Computational Chemistry, G.H. Grant and W.G. Richards, Oxford University Press (1995).
  4. Spin-outs. Creating businesses from university intellectual property, W.G. Richards. Harriman House (2009).


  1. Pinpointing anthrax-toxin inhibitors. M. Glick, G.H. Grant, W.G. Richards.  Nature Biotechnology 20: 118-119 (2002).
  2. Identification of ligand binding sites on proteins using a multi-scale approach.  M. Glick, D.D. Robinson, G.H. Grant, W.G. Richards.  J. Am. Chem. Soc. 124: 2337-2344 (2002).
  3. Virtual screening using GRID computing: the screensaver project.  W.G. Richards.  Nature Reviews Drug Discovery 1, 551- 555 (2002).
  4. Combating bioterrorism with personal computers.  W.G. Richards, G.H. Grant, K.N. Harrison.  J. Mol. Graphics Mod. 22, 473-478 (2004).
  5. From diatomics to drugs and distributions.  W.G. Richards.  J. Med. Chem. 48, 337-344 (2005).
  6. Ultrafast shape recognition for similarity search in molecular databases. P. Ballester, W.G. Richards. Proc. Roy. Soc. A. 463, 1307-1321 (2007).
  7. Ultrafast shape recognition to search compound databases for similar molecular shapes. P. Ballester and W.G. Richards. J. Comp. Chem. 28, 1711-1723 (2007).
  8. Accurate calculations in drug discovery research: the biological roles of magnesium and calcium ions. W.G. Richards. Mol. Physics. 107, 819-822 (2009).
  9. Molecular similarity including chirality. M.S. Armstrong, G.M. Morris, P.W. Finn, R. Sharma and W.G. Richards. J. Mol. Graphics Mod. 28, 368-370 (2009).
  10. Prospective virtual screening with ultrafast shape recognition: the identification of novel inhibitors of arylamine N-acetyltransferases. P.J. Ballester, I. Westwood, N. Laurieri, E. Sim and W.G Richards. J. R. Soc. Interface, 7, 335-342 (2010).