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Yusuf Hamied Department of Chemistry


I joined Dr.Andreas Bender's group in October 2019 after conducting a 2-year R&D graduate programme with AstraZeneca, including 8-month rotations in Analytical & Structural Chemistry, Computational Chemistry and Bioinformatics. Prior to my industrial experience, I studied an MChem in Pharmaceutical Chemistry at the University of Leicester (year in industry: Cambridge Research Biochemicals), graduating in 2017.

I'm interested in all aspects of the drug discovery pipeline, generally how we can use or collect data in conjunction with artificial intelligence to improve discovery efficiency or gain new insights contributing to our collective knowledge base. More specifically, reducing the cycle time of small molecule design by better utilization of available data. My PhD project is focused on both the interrogation and integration of artificial intelligence technological advancements, such as deep generative models to improve small molecule design of GPCR therapeutics in collaboration with Sosei Heptares.



Integrating structure-based approaches in generative molecular design
M Thomas, A Bender, C de Graaf
– Curr Opin Struct Biol
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
M Thomas, NM O'Boyle, A Bender, C de Graaf
– Journal of Cheminformatics
PARP inhibition is a modulator of anti-tumor immune response in BRCA-deficient tumors.
AD Staniszewska, J Armenia, M King, C Michaloglou, A Reddy, M Singh, M San Martin, L Prickett, Z Wilson, T Proia, D Russell, M Thomas, O Delpuech, MJ O'Connor, E Leo, H Angell, V Valge-Archer
– Oncoimmunology
Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation
M Thomas, NM O'Boyle, A Bender, C de Graaf
Applications of Artificial Intelligence in Drug Design: Opportunities and Challenges
M Thomas, A Boardman, M Garcia-Ortegon, H Yang, C de Graaf, A Bender
– Methods in molecular biology (Clifton, N.J.)
Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study
M Thomas, RT Smith, NM O'Boyle, C de Graaf, A Bender
– J Cheminform
Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study
M Thomas, R Smith, NM O’Boyle, CD Graaf, A Bender
Diversity-orientated synthesis of macrocyclic heterocycles using a double SNAr approach
P Raubo, RJ Carbajo, W McCoull, J Raubo, M Thomas
– Organic & Biomolecular Chemistry
Discovery of a heme-binding domain in a neuronal voltage-gated potassium channel
MJ Burton, J Cresser-Brown, M Thomas, N Portolano, J Basran, SL Freeman, H Kwon, AR Bottrill, MJ Llansola-Portoles, AA Pascal, R Jukes-Jones, T Chernova, R Schmid, NW Davies, NM Storey, P Dorlet, PCE Moody, JS Mitcheson, EL Raven
– Journal of Biological Chemistry
Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors
K McAulay, EA Hoyt, M Thomas, M Schimpl, MS Bodnarchuk, HJ Lewis, D Barratt, D Bhavsar, DM Robinson, MJ Deery, DJ Ogg, GJL Bernardes, RA Ward, MJ Waring, JG Kettle
– Journal of the American Chemical Society

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