I gained my Ph.D. (supervisor Prof. Peter Murray-Rust) in X-ray Crystallography, computational chemistry and Organic Synthesis from the University of Stirling. One of the highlights was the first co-crystallisation of a reactant and product of a chemical reaction in a single crystal.
As a Senior Research Scientist at the Wellcome Foundation I guided the development of the Computer-aided Molecular Design group. This included Protein Crystallography (the first in a pharmaceutical company), Molecular Transport properties and Electrochemistry. I designed the GASP and GOLD computer programs which are used extensively in the pharmaceutical industry, I am a co-inventor of Zomig (a drug for migraine) and invented two other compounds that have entered Phase-2 clinical development.
As Vice President for Collaborative Research at Tripos Inc., a biotechnology company in St. Louis Mo. we created the first commercial screening library, Optiverse (100K compounds), and I assisted in setting up three biotechnology companies (Arena Pharmaceuticals, Phase-1 Molecular Toxicology and Signase). I obtained and directed a significant BBSRC grant with University College London (discovering activators of soluble guanylate cyclise and working with The Technology Partnership to develop the Baseplate robot) and managed collaborative research and contract research in drug discovery with many large Pharmaceutical companies. Two of the research programs resulted in drugs for obesity and sleep disorders.
In 1999 I moved to the University of Cambridge as Founder and Director of the Unilever Centre for Molecular Sciences Informatics (over 500 publications), a new institute as part of the Chemistry department, now the Centre for Molecular Informatics, part of the Theoretical Group. Current research includes AI/Machine Learning in chemistry/cheminformatics and discovery of new drugs for cancer and cardiovascular disease.
I was elected Professor of Computational Medicine at Imperial College London in 2014 and direct several groups working on Big Data projects in diverse areas such as metabonomics, clinical data analysis, bioinformatics and machine learning. I am closely involved with the National Phenome Centre, the Institute of Translational Medicine and Therapeutics, MedBio/HDR-UK and the Institute of Cancer Research. Research themes include 'omics data fusion, visualisation of complex high dimensional data, clinical spectroscopic data analysis and chemistry in epidemiological studies.
I regularly lecture at conferences, companies and to undergraduates and post graduates e.g. 20th SCI/RSC Medicinal Chemistry Symposium, September 2019.
Grants and activities
I have served on the boards of a number of emerging biotech and technology companies and serve on a number of grant awarding bodies and am a Fellow of Clare College Cambridge and the Royal Society of Chemistry. I have been a consultant to many large pharma companies. I have additionally received over £20M in grants over the last ten years, from Wellcome Trust, NHS, EPSRC, BBSRC, DTI, MRC and Pharmaceutical and software companies.
et al., 2020, Consequences of lipid remodeling of adipocyte membranes being functionally distinct from lipid storage in obesity., Journal of Proteome Research, ISSN:1535-3893
Robinson MC, Glen RC, Lee AA, 2020, Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction, Journal of Computer-aided Molecular Design, Vol:34, ISSN:0920-654X, Pages:717-730
et al., 2020, Metabolic fingerprinting links oncogenic PIK3CA with enhanced arachidonic acid-derived eicosanoids, Cell, Vol:181, ISSN:0092-8674, Pages:1596-1611.e27
et al., 2020, Apelin peptides linked to anti-serum albumin domain antibodies retain affinity in vitro and are efficacious receptor agonists in vivo, Basic and Clinical Pharmacology and Toxicology, Vol:126, ISSN:1742-7843, Pages:96-103
et al., 2019, The nPYc-Toolbox, a Python module for the pre-processing, quality-control, and analysis of metabolic profiling datasets, Bioinformatics, Vol:35, ISSN:1367-4803, Pages:5359-5360