There is a strong interest in the development of novel molecular property calculations and data analysis methods combined with the simulation of biomolecules and materials. Current research interests include drug discovery methods (SAR, simulation of biomolecules and ADME) and molecular data analysis (complexity analysis, deep learning) as well as drug discovery projects against specific targets. Recent work has seen compounds evaluated in human clinical studies in Addenbrooke's hospital.
This example is a simulation of Apelin, a peptide, within the Apelin G-Protein Coupled Receptor (Hypertension (2015) 65, 834). Simulations like this helped us design the first Apelin receptor biased agonists and competitive antagonists.
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 with ca. $6B in sales) 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 Founding Director of the Unilever Centre for Molecular Sciences Informatics, a new institute as part of the Chemistry department, now the Centre for Molecular Informatics, part of the Theoretical Group.
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. 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.
I was recently elected Professor of Computational Medicine at Imperial College London, and direct several groups working on Big Data projects in diverse areas such as metabonomics, clinical data analysis, imaging, bioinformatics and machine learning.
I provide a lecture course to second year students on molecular informatics and a course in Medicinal Chemistry and Drug Discovery.
In 2015-16 I have given Lectures in the USA, India, China, Singapore and European countries. I was awarded a 2013-14 Novartis Chemistry lectureship, enabling five lectures worldwide.
The Centre for Molecular Informatics has four research groups, Glen, Goodman, Bender and Colwell with currently about forty research staff. Further information is available from Mrs. Susan Begg, the admistrative secretary of the Centre for Molecular Informatics.
Further Funding Information
We receive funding from most research councils, the EU, charities and companies. We thank them all and are very grateful to all our funders, particularly Unilever.
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