Drugs can only work if they stick to their target proteins in the body. Assessing that stickiness is a key hurdle in the drug discovery and screening process. New research combining chemistry and machine learning could lower that hurdle. The new technique, dubbed DeepBAR, quickly calculates the binding affinities between drug candidates and their targets. The approach yields precise calculations in a fraction of the time compared to previous state-of-the-art methods. The researchers say DeepBAR could one day quicken the pace of drug discovery and protein engineering. “Our method is…
