How quantum could help

Predicting hydration sites within buried protein pockets is a complex but essential task for accurate simulations in structure-based drug discovery. Specifically, water molecules can significantly influence how a target protein interacts with a ligand, and inadequate modeling of protein hydration is a known limitation in accurately predicting protein-ligand binding affinities. As a result, the goal is to use quantum computing to increase precise and efficient prediction of these interactions, which remain critical steps in the drug discovery process.