Publication of the week: Professor Paul Finn

5 July 2016

Jean‑Paul Ebejer, Michael H. Charlton and Paul W. Finn, “Are the physicochemical properties of antibacterial compounds really different from other drugs?”, Journal of Cheminformatics (2016) 8:30; doi: 10.1186/s13321-016-0143-5

It is now widely recognised that there is an urgent need for new antibacterial drugs, with novel mechanisms of action, to combat the rise of multi-drug resistant bacteria. However, few new antibacterial compounds are reaching the market.

There are many reasons for this. However, one important factor is the technical difficulty of identifying drug compounds that can penetrate the thick cell walls that surround bacteria. A commonly held view, based on analysis of marketed antibacterial drugs, is that these drugs possess very different physicochemical properties to other drugs, and that this profile is required for antibacterial activity. However, the dataset on which this analysis is based is small and lacks diversity.

The authors of this article have re-examined this issue by performing a large scale cheminformatics analysis of the literature data available in a public domain database of both marketed and research compounds. This analysis shows that, in fact, compounds with antibacterial activity can have physicochemical property profiles very similar to other drug classes. This finding has important implications for those engaged in antibacterial drug discovery.

The full text of the article is available on the Springer Open website.

Professor Paul Finn is Professorial Research Fellow in the Clore Laboratory and Department of Applied Computing. He is also CEO of InhibOx, a spin-out company from the Chemistry Department of the University of Oxford focused on computer-aided drug design, and runs a drug design consultancy Affinity Drug Design.