A shortcut for drug discovery

For most human proteins, there are no small molecules known to bind them chemically (so called 'ligands'). Ligands frequently represent important starting points for drug development but this knowledge gap critically hampers the development of novel medicines. Researchers at CeMM, in a collaboration with Pfizer, have now leveraged and scaled a method to measure the binding activity of hundreds of small molecules against thousands of human proteins. This large-scale study revealed tens of thousands of ligand-protein interactions that can now be explored for the development of chemical tools and therapeutics. Moreover, powered by machine learning and artificial intelligence, it allows unbiased predictions of how small molecules interact with all proteins present in living human cells. These groundbreaking results have been published in the journal Science (DOI: 10.1126/science.adk5864), and all generated data and models are freely available for the scientific community.