Background 

I head up the In Silico Medicinal Chemistry group in the Cancer Research UK Centre for Cancer Therapeutics at The Institute of Cancer Research in London, supporting Chemoinformatics, Molecular Modelling, Chemometrics, and Computational Chemistry within the Medicinal Chemistry department.  My primary interests are in the development and application of software tools to ease the progress of drug discovery with a particular focus on simultaneously optimising multiple objectives.  At The Institute, our group supports the activities of over 40 PhD medicinal chemists spread over a number of teams and therapeutic areas working towards novel oncology therapeutics.

I have also recently conducted research at the Universities of Sheffield and Erlangen-Nuremberg, and Eli Lilly & Co., Avantium Technologies, and most recently the Novartis Institutes for BioMedical Research.

I have a wide range of experience as a software designer and developer in many different programming languages.  Using these skills I have developed a variety of novel algorithms and tools to maximise the impact of our experimental data.

My primary interests are: virtual ligand docking, de novo molecular design, multi-objective optimisation, molecular descriptors, predictive modelling, graph theory, machine learning, evolutionary algorithms, molecular similarity and diversity, bioisosteric replacement, and scaffold hopping.

I currently review for the Journal of Chemical Information and Modeling,  Journal of Molecular Graphics and Modelling, QSAR and Combinatorial Science, Regulatory Toxicology and Pharmacology, and Chemical Engineering Science.


Career History

2007-Present

Group Leader, In Silico Medicinal Chemistry, Cancer Research UK Centre for Cancer Therapeutics, The Institute of Cancer Research, London, UK.

2004-2007

Presidential Research Fellow, Novartis Institutes for BioMedical Research, Basel, Switzerland with Prof. Peter Willett, Prof. Karl-Heinz Altmann, and Dr Edgar Jacoby

2002-2004

Marie Curie Research Fellow, Avantium Technologies, Amsterdam, The Netherlands, and the University of Erlangen-Nuremberg with Prof. Johnny Gasteiger and Dr Ben McKay

1999-2002

Ph.D. in Chemoinformatics, The University of Sheffield, Sheffield, UK, and Eli Llly & Co. with Prof. Peter Willett and Dr Richard A. Lewis

1995-1999

B.Sc. with Honours in Computing, The Robert Gordon University, Aberdeen, UK with Dr John McCall and Dr Deryck Brown.


Coming in 2009

  • Brown, N.  Chemoinformatics - An Introdution for Computer Scientists.  ACM Computing Surveys, in press.
  • Brown, N.; Ertl, P.  Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization.  In: Integrated Drug Discovery; Chen, Z. (Ed.).
  • Jacoby, E. et al.  Knowledge-Based Virtual Screening: Application to the MDM4/p53 Protein-Protein Interaction.  Book chapter.


Recent Publications

  • Nicolaou, C. A.; Brown, N.; Pattichis, C. K.  Molecular Optimization Using Multi-Objective Methods.  Curr. Opin. Drug. Discov. Devel. 2007, 10(3), 316-324.
  • Schuffenhauer, A.; Brown, N.; Ertl, P.; Jenkins, J.; Selzer, P.; Hamon, J.; Meyer, T.  Clustering and rule-based partitions of chemical structures evaluated in the biological activity space.  J. Chem. Inf. Model. 2007, 47(2), 325-336.
  • Schuffenhauer, A.; Brown, N.  Chemical diversity and biological activity.  Drug Discovery Today: Technol. 2006, 3(4), 387-395.
  • Brown, N.; Jacoby, E.  On scaffolds and hopping in medicinal chemistry.  Mini-Rev. Med. Chem. 2006, 6(11), 1217-1229.
  • Brown, N.; McKay, B.; Gasteiger, J.  A novel workflow for the inverse QSPR problem using multiobjective optimization.  J. Comput.-Aided Mol. Des. 2006, 20(5), 333-341.
  • Ganguly, M.; Brown, N.; Schuffenhauer, A.; Ertl, P.; Gillet, V. J.; Greenidge, P. A.  Introducing the consensus weighting concept in genetic algorithms: application to interpretable discriminant analysis.  J. Chem. Inf. Model. 2006, 46(5), 2110-2124.
  • Brown, N.; Lewis, R. A.  Exploiting QSAR methods in lead optimization.  Curr. Opin. Drug. Discov. Devel. 2006, 9(4), 419-424.
  • Schuffenhauer, A.; Brown, N.; Selzer, P.; Ertl, P.; Jacoby, E.  Relationships between molecular complexity, biological activity and structural diversity.  J. Chem. Inf. Model. 2006, 46(2), 525-535.
  • Brown, N.; Zehender, H.; Azzaoui, K.; Schuffenhauer, A.; Mayr, L. M.; Jacoby, E.  A chemoinformatics analysis of hitlists obtained from historical SpeedScreen assays.  J. Biomol. Screen. 2006, 11(2), 131-137.
  • Brown, N.; McKay, B.; Gasteiger, J.  Fingal: a novel algorithm for the generation of geometric fingerprints. QSAR Comb. Sci. 2005, 24(4), 480-484.
  • Brown, N.; McKay, B.; Gasteiger, J.  Fingal: a novel algorithm for the generation of geometric fingerprints.  Proceedings of the 15th European Symposium on QSAR & Molecular Modelling, Istanbul, September 5th-10th, 2004, pp. 72-74.
  • Brown, N.; McKay, B.; Gasteiger, J.  The de novo design of median molecules within a property range of interest.  J. Comput.-Aided Mol. Des. 2004, 18(12), 761-771.
  • Brown, N.; Gilardoni, F.; McKay, B.; Gasteiger, J.  A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.  J. Chem. Inf. Comput. Sci. 2004, 44(3), 1079-1087.
  • Brown, N.; Lewis, R. A.; Willett, P.; Wilton, D. J.  Generation and display of activity-weighted chemical hyperstructures. J. Chem. Inf. Comput. Sci. 2003, 43(1), 288-297.