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Yusuf Hamied Department of Chemistry

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I am now Professor Emeritus, but continue research with several ongoing research grants as Director of Research.

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 (machine learning, 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. Simulations like this helped us design the first Apelin receptor biased agonists (being investigated for use in in Pulmonary Hypertension (British Journal of Pharmacology (2019)) and competitive antagonists (being investigated for use in glioblastoma- brain tumours (Brain (2017)).




Career highlights

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 at Wellcome that 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 (lorcaserin) and sleep disorders/alzheimers (nelotanserin).

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 (the first imaging of a tumour in 3D using mass spectrometry - Chem. Sci. (2017), Analytical Chemistry (2019)), bioinformatics and machine learning/AI.


Teaching commitments are principally now mentoring and examnation.


I lecture regularly at conferences, in companies and to  undergraduates and post graduates. e.g. The Gordon Converence on CAMD, 2021.


The Centre for Molecular Informatics has four research groups, Glen, Goodman, Bender and Colwell with currently about thirty research staff.

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 whose generosity founded the Centre.


Near Real-time Stratification of PIK3CA Mutant Breast Cancers Using the iKnife
N Koundouros, A Tripp, E Karali, A Valle, P Inglese, S Anjomani-Virmouni, G Elder, A van Weverwijk, R Filipe-Soares, C Isacke, J Nicholson, RC Glen, Z Takats, G Poulogiannis
A novel cyclic biased agonist of the apelin receptor, MM07, is disease modifying in the rat monocrotaline model of pulmonary arterial hypertension.
P Yang, C Read, RE Kuc, D Nyimanu, TL Williams, A Crosby, G Buonincontri, M Southwood, SJ Sawiak, RC Glen, NW Morrell, AP Davenport, JJ Maguire
– British journal of pharmacology
Chapter 11 Big Data and Databases for Metabolic Phenotyping
TMD Ebbels, JTM Pearce, N Sadawi, J Gao, RC Glen
PhenoMeNal: Processing and analysis of metabolomics data in the cloud
K Peters, J Bradbury, S Bergmann, M Capuccini, M Cascante, P de Atauri, TMD Ebbels, C Foguet, R Glen, A Gonzalez-Beltran, UL Günther, E Handakas, T Hankemeier, K Haug, S Herman, P Holub, M Izzo, D Jacob, D Johnson, F Jourdan, N Kale, I Karaman, B Khalili, P Emami Khonsari, K Kultima, S Lampa, A Larsson, C Ludwig, P Moreno, S Neumann, JA Novella, C O'Donovan, JTM Pearce, A Peluso, ME Piras, L Pireddu, MAC Reed, P Rocca-Serra, P Roger, A Rosato, R Rueedi, C Ruttkies, N Sadawi, RM Salek, S-A Sansone, V Selivanov, O Spjuth, D Schober, EA Thévenot, M Tomasoni, M van Rijswijk, M van Vliet, MR Viant, RJM Weber, G Zanetti, C Steinbeck
– Gigascience
ARTN giy149
First In Human Study of a Novel Biased Apelin Receptor Ligand, MM54, A G-alpha(i) Agonist/Beta-arrestin Antagonist
AP Davenport, AL Brame, RE Kuc, J Cheriyan, RR Glen, IB Wilkinson, JJ Maguire
– Circ Res
Estimation of permutation-based metabolome-wide significance thresholds
A Peluso, R Glen, T Ebbels
Colocalization features for classification of tumors using desorption electrospray ionization mass spectrometry imaging
P Inglese, G Correia, P Pruski, R Glen, Z Takats
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space.
L Kalash, J Cresser-Brown, J Habchi, C Morgan, DJ Miller, RC Glen, RK Allemann, A Bender
– European journal of medicinal chemistry
MD-assisted approach for designing multi-target ligands at A2AR and PDE10A that elevate cyclic AMP
L Kalash, I Winfield, D Safitri, M Bermudez, R Glen, G Ladds, A Bender
SPUTNIK: An R package for filtering of spatially related peaks in mass spectrometry imaging data
P Inglese, G Correia, Z Takats, JK Nicholson, RC Glen
– Bioinformatics (Oxford, England)
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