Professor Paul Finn

Professorial Research Fellow


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, 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 Horizon 2020.

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

N. Velikova, S. Fulle, A.S. Manso, M. Mechkarska, Paul Finn, J.M. Conlon, M.R. Oggion, J.M. Wells & A. Marina, “Putative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens”, Scientific Reports 2016, 6:26085

S.S. Kher, M. Penzo, S. Fulle, J.P. Ebejer, P.W. Finn, M.J. Blackman & A. Jirgensons, “Quinoxaline-based inhibitors of the malarial protease PfSUB1”, Chemistry of Heterocyclic Compounds 2014, 50, 1583-1589

A. Abuhammad, E. Fullam, S. Bhakta, A.J. Russell, G.M. Morris, P.W. Finn & E. Sim, “Exploration of Piperidinols as Potential Antitubercular Agents”, Molecules 2014, 19(10), 16274-16290

O. Korb, P.W. Finn & G. Jones, “The cloud and other new computational methods to improve molecular modelling”, Expert Opinion on Drug Discovery (2014)

S.S. Kher, M. Penzo, S. Fulle, P.W. Finn, M.J. Blackman & A. Jirgensons, “Substrate derived peptidic α-ketoamides as inhibitors of the malarial protease PfSUB1”, Bioorganic & Medicinal Chemistry Letters (August 2014)

G. Lauro, N. Ferruz, S. Fulle, M. J. Harvey, P. W. Finn, and G. De Fabritiis, “Reranking Docking Poses Using Molecular Simulations and Approximate Free Energy Methods”, J. Chem. Inf. Model. (2014)

The emerging role of cloud computing in molecular modelling. Ebejer JP, Fulle S, Morris GM, Finn PW. J Mol Graph Model. 44:177-87 (2013).

Comparison of ultra-fast 2D and 3D ligand and target descriptors for side-effect prediction and network analysis in polypharmacology.  Cores-Cabrera A, Morris GM, Finn PW, Morreale A, Gago F, British Journal of Pharmacology, Br J Pharmacol. doi: 10.1111/bph.12294. [Epub ahead of print] (2013).

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

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

Shape-based similarity searching in chemical databases.  Finn PW and Morris GM. WIRES Comput Mol Sci 2012. DOI: 10.1002/wcms.1128.

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

Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening.  Fulle S, Armstrong SM, Finn PW, Morris GM.  Journal of Cheminformatics 2012 4(Suppl 1):P7.

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

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

Molecular similarity including chirality. Armstrong MS, Morris GM, Finn PW, Sharma R  and Richards WG. Journal of Molecular Graphics and Modelling 28, 368-370 (2009).

Combined inhibition of DNA methylation and histone acetylation enhances gene re-expression and drug sensitivity in vivo.  Steele N, Finn P, Brown R, Plumb JA.  British J. Cancer. 100, 758-63 (2009).

Ultrafast Shape Recognition: Evaluating a new ligand-based virtual screening technology.  Ballester PJ, Finn PW and Richards WG. Journal of Molecular Graphics and Modelling 27, 836–845 (2009).

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

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

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