Quantifying Cooperativity through Binding Free Energies in Molecular Glue Degraders
This research in collaboration between the Rosta group from the TYC/UCL and AstraZeneca scientists introduces a new algorithm to find “molecular glues” using thermodynamic calculations. Imagine these as tiny helpers that can stick two important proteins together, even if they wouldn’t normally interact. The work involved molecular dynamics-based methods to find glues that target a protein involved in certain cancers, with could lead to developing new ways to fight the disease. By accurately predicting which glues will work best, this approach could speed up the discovery of innovative medicines.
Authors: Balint Dudas, Christina Athanasiou, Juan Carlos Mobarec, Edina Rosta