Faculty of Computing, Law and Psychology | School of Computing

Prof Paul Finn

Professorial Research Fellow

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Paul-FinnPaul completed his undergraduate biochemistry degree at St Peter’s College, Oxford in 1981 and holds a PhD from Manchester University (1985) on the prediction of protein structure by theoretical methods.

Between 1985 and 1990, Paul worked as a scientist in the computational chemistry group at SmithKline Beecham, where he focused on the discovery of novel antibiotic agents. In 1990, he moved to Pfizer’s computational chemistry group where he was responsible for developing Pfizer’s in-house approach to virtual screening. In 1998, Paul joined Prolifix, a UK biotechnology company which was acquired in 2002 by TopoTarget, a listed drug development company focused on oncology. Following this acquisition Paul became group director of R&D and was responsible for TopoTarget’s extremely successful HDAC inhibitor programme which led to the discovery and development of Beleodaq™, which was granted approval for the treatment of relapsed or refractory PTCL by the FDA in July 2014. In 2004 Paul moved to InhibOx (now Oxford Drug Design), a spin-out company from the Chemistry Department of the University of Oxford focused on computer-aided drug design.

Paul joined the staff at Buckingham as a Professorial Research Fellow in 2013, a joint appointment between the Clore Laboratory and Applied Computing Department. Additionally, he is Chief Scientific Officer of Oxford Drug Design and runs a drug design consultancy Affinity Drug Design.


Paul’s research interests are in improving the efficiency and effectiveness of drug discovery through a combination of domain knowledge and research tools developed through multidisciplinary projects drawing on collaborative research in the areas for medicinal chemistry: computer science, robotics, mathematics and physics.

Specific areas of ongoing research include:

  • Developing novel multi-dimensional methods for molecular similarity comparison
  • High-throughput virtual screening of massive cheminformatics databases
  • Development of computational methods to support phenotypic screening
  • The development of machine learning methods for the prediction of biological activity and drug design

Paul also acts as a reviewer for many journals in the computational chemistry area and is as an expert evaluator for the EU Horizon 2020.

Peer Reviewed Publications (last 5 years)

Book Chapters

“Cheminformatics in the identification of drug classes for the treatment of type 2 diabetes”, Paul W. Finn, in ,Type 2 Diabetes: Methods and Protocols, 71-84, Claire J. Stocker (Ed.) Springer New York (2019)

Research Articles

On the ability of Machine Learning methods to discover novel scaffolds. R. Jagdev, T. Madsen, P. W. Finn, J. Mol. Model (2023) 29:22, doi:10.1007/s00894-022-05359-6

Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening. Jean-Paul Ebejer, Paul W. Finn, Wing Ki Wong, Charlotte M. Deane, Garrett M. Morris. J. Chem. Inf. Model. 2019, 59, 2600-2616.

N-Leucinyl Benzenesulfonamides as Structurally Simplified Leucyl-tRNA ;Synthetase Inhibitors. Michael H. Charlton, Rihards Aleksis, Adélaïde Saint-Leger, Arya Gupta, Einars Loza, Lluís Ribas de Pouplana, Ilze Kaula, Daina Gustina, Marina Madre, Daina Lola, Kristaps Jaudzems, Grace Edmund, Christopher P. Randall, Louise Kime, Alex J. O’Neill , Wil Goessens, Aigars Jirgensons , and Paul W. Finn. ACS Med. Chem. Lett., 2018, 9, 84–88. DOI: 10.1021/acsmedchemlett.7b00374

Paul Finn, MA, PhD
Professorial Research Fellow
Department of Applied Computing and The Clore Laboratory
University of Buckingham
Hunter Street
MK18 1EG
Tel (office): +44 (0)1280 828332
Fax: +44 (0)1280 820135

Selected Publications

Are the physicochemical properties of antibacterial compounds really different from other drugs? JP Ebejer, MH Charlton, PW Finn. Journal of cheminformatics 8 (1), 1-9, 2016

Putative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens. N Velikova, S Fulle, AS Manso, M Mechkarska, P Finn, JM Conlon. Scientific Reports 6 (1), 26085, 2016

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. MS Armstrong, GM Morris, PW Finn, R Sharma, L Moretti, RI Cooper, …Journal of Computer-Aided Molecular Design 24, 789-801, 2010

Combined inhibition of DNA methylation and histone acetylation enhances gene re-expression and drug sensitivity in vivo. N Steele, P Finn, R Brown, JA Plumb. British Journal of Cancer 100 (5), 758-763, 2009

Quantitative proteomic analysis of post-translational modifications of human histones. HC Beck, EC Nielsen, R Matthiesen, LH Jensen, M Sehested, P Finn et al. Molecular & Cellular Proteomics 5 (7), 1314-1325, 2006

Pharmacodynamic response and inhibition of growth of human tumor xenografts by the novel histone deacetylase inhibitor PXD101. JA Plumb, PW Finn, RJ Williams et al. Molecular cancer therapeutics 2 (8), 721-728, 2003

Pharmacophore discovery using the inductive logic programming system Progol. P Finn, S Muggleton, D Page, A Srinivasan. Machine Learning 30, 241-270, 1998

RAPID: Randomized pharmacophore identification for drug design, PW Finn, LE Kavraki, JC Latombe, M R, C Shelton, Computational Geometry: Theory and Applications 4 (10), 263-272, 1998

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