Paul Finn

Paul-FinnNew PictureProfessor Paul Finn

Professorial Research Fellow

The Clore Laboratory
University of Buckingham
Hunter Street
MK18 1EG, UK
Tel (office): 01280 828322
Fax: 01280 820135


Paul 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 belinostat (NDA in preparation).  In 2004 Paul moved to InhibOx, 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 remains CEO of InhibOx 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 cloud computing paradigms for molecular modelling research

Paul also acts as a reviewer for many journals in the computational chemistry area and is as an expert evaluator for the EU Framework Programme 7.

Peer Reviewed Publications (last 5 years)

Book Chapters
“Histone Deacetylase Inhibitors”, in Drug Design of Zinc-Enzyme Inhibitors: Functional, Structural, and Disease Applications, Claudiu T. Supuran, and Jean-Yves Winum (Eds.), Wiley, (2009).

Research Articles
Bryant DH, Moll M, Finn PW, Kavraki LE (2013). Combinatorial clustering of residue position subsets predicts inhibitor affinity across the human kinome.  PLoS Comput Biol 9: e1003087 doi:10.1371/journal.pcbi.1003087

Fulle S, Withers-Martinez C, Blackman MJ, Morris GM, Finn PW (2013). Molecular determinants of binding to the Plasmodium subtilisin-like protease 1.  J Chem Inf Model  doi:10.1021/ci300581z

Finn PW, Morris GM (2012). Shape-based similarity searching in chemical databases. WIRES Comput Mol Sci 3: 226-241 doi:10.1002/wcms.1128

Withers-Martinez C, Suarez C, Fulle S, Kher S, Penzo M, Ebejer JP, Koussis K, Hackett F, Jirgensons A, Finn P, Blackman MJ (2012). Plasmodium subtilisin-like protease 1 (SUB1): Insights into the active-site structure, specificity and function of a pan-malaria drug target.  Int J Parasitol 42, 597-61 doi:10.1016/j.ijpara.2012.04.005

Fulle S, Armstrong SM, Finn PW, Morris GM (2012). Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening. J Cheminform 4(Suppl 1): 7

Armstrong MS, Finn PW, Morris GM, Richards WG (2011)Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension.  J Comput Aided Mol Des 25, 785-790 doi:10.1007/s10822-011-9463-8

Armstrong MS, Morris GM, Finn PW, Sharma R, Moretti L, Cooper RI, Richards WG (2010)ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics.  J Comput Aided Mol Des 24, 789-801 doi:10.1007/s10822-010-9374-0

Armstrong MS, Morris GM, Finn PW, Sharma R, Richards WG (2009). Molecular similarity including chirality.  J Mol Graph Model 28, 368-370 doi:10.1016/j.jmgm.2009.09.002

Steele N, Finn P, Brown R, Plumb JA (2009). Combined inhibition of DNA methylation and histone acetylation enhances gene re-expression and drug sensitivity in vivoBr J Cancer 100, 758-63 doi:10.1038/sj.bjc.6604932

Ballester PJ, Finn PW, Richards WG (2009). Ultrafast Shape Recognition: Evaluating a new ligand-based virtual screening technology.   J Mol Graph Model 27, 836–845 doi:10.1016/j.jmgm.2009.01.001

Andrianov V, Gailite V, Lola D, Loza E, Semenikhina V, Kalvinsh I, Finn PW, Petersen KD, Ritchie JW, Vadlamudi SM, Björkling F, Sehested M, Jensen PB (2009). Novel Amide Derivatives as Inhibitors of Histone Deacetylase: Design, Synthesis and SAR. Eur J Med Chem 44, 1067-1085 doi:10.1016/j.ejmech.2008.06.020

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