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Yusuf Hamied Department of Chemistry


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), Cell (2021)), bioinformatics and machine learning/AI.


Teaching commitments are principally now mentoring and examination.


I lecture regularly at conferences, in companies and to  undergraduates and post graduates. e.g. The Gordon Converence on CAMD, 2021 - recently cancelled! Maybe in 2022!


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 for Molecular INformatics.


IonFlow: a galaxy tool for the analysis of ionomics data sets
J Iacovacci, W Lin, JL Griffin, RC Glen
– Metabolomics
Structure‐based identification of dual ligands at the A 2A R and PDE10A with anti‐proliferative effects in lung cancer cell‐lines
L Kalash, I Winfield, D Safitri, M Bermudez, S Carvalho, R Glen, G Ladds, A Bender
– J Cheminform
Extraction and integration of genetic networks from short-profile omic data sets
J Iacovacci, A Peluso, T Ebbels, M Ralser, RC Glen
– Metabolites
Consequences of Lipid Remodeling of Adipocyte Membranes Being Functionally Distinct from Lipid Storage in Obesity.
K-D Liu, A Acharjee, C Hinz, S Liggi, A Murgia, J Denes, MK Gulston, X Wang, Y Chu, JA West, RC Glen, LD Roberts, AJ Murray, JL Griffin
– Journal of proteome research
Metabolic Fingerprinting Links Oncogenic PIK3CA with Enhanced Arachidonic Acid-Derived Eicosanoids
N Koundouros, E Karali, A Tripp, A Valle, P Inglese, NJS Perry, DJ Magee, S Anjomani Virmouni, GA Elder, AL Tyson, ML Dória, A van Weverwijk, RF Soares, CM Isacke, JK Nicholson, RC Glen, Z Takats, G Poulogiannis
– Cell
Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity prediction.
MC Robinson, RC Glen, AA Lee
– J Comput Aided Mol Des
A Bone Morphogenetic Protein (BMP)-derived Peptide Based on the Type I Receptor-binding Site Modifies Cell-type Dependent BMP Signalling
Z Tong, J Guo, RC Glen, NW Morrell, W Li
– Scientific reports
International Union of Basic and Clinical Pharmacology XXX. Structure and pharmacology of the apelin receptor with a recommendation that Elabela/Toddler is a second endogenous peptide ligand.
A Davenport, C Read, D Nyimanu, T Williams, D Huggins, P Sulentic, R Macrae, P Yang, R Glen, J Maguire
– Pharmacol Rev
The structural basis for membrane assembly of immunoreceptor signalling complexes
N Dube, JK Marzinek, RC Glen, PJ Bond
– Journal of Molecular Modeling
The nPYc-Toolbox, a Python module for the pre-processing, quality-control, and analysis of metabolic profiling datasets.
CJ Sands, AM Wolfer, GDS Correia, N Sadawi, A Ahmed, B Jiménez, MR Lewis, RC Glen, JK Nicholson, JTM Pearce
– Bioinformatics
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01223 336472

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