Molecular Diagnostics & Drug Discovery (MD3)

The Molecular Diagnostics and Drug Discovery (MD3) lab is focused on obtaining atomic-level insight into essential and topical aspects of biochemistry and medicine. MD3 combines original research with method development and application to address and monitor pivotal biological, medical and environmental phenomena. We elucidate the primary molecular basis of cancer, concentrating on leukaemia and lung cancer, to better understand the molecular mechanisms of these diseases and develop more efficient treatments. The team is working on targeted drug design and discovery, using innovative experimental and artificial intelligence (AI) augmented structure-dynamics analysis to search for small molecules (ligands) that interact specifically with identified disease-associated proteins. Lead compounds are then engineered to increase their binding affinity and selectivity to optimize their therapeutic potency against cancers. Modern nuclear magnetic resonance (NMR) spectroscopy, single-crystal X-ray diffraction, and cryogenic electron microscopy (cryo-EM) are crucial high-resolution experimental techniques that are employed and further refined to tackle challenging macromolecular assemblies. Combined with sensitive molecular and enzymatic assays, other state-of-the-art biophysical methods and AI-supported computational tools allow us to obtain valuable insights into human health and disease.