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MIT researchers have developed a machine learning-based technique to more quickly calculate the binding affinity of a drug molecule (represented in pink) with a target protein (the circular structure). Credit: MIT News, Xinqiang Ding and Bin Zhang Read Time: 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. ....
Quickly Calculating Drug–Target Binding Affinity With Machine Learning technologynetworks.com - get the latest breaking news, showbiz & celebrity photos, sport news & rumours, viral videos and top stories from technologynetworks.com Daily Mail and Mail on Sunday newspapers.
Credits: Image: MIT News, and circular structure courtesy of the researchers Previous image Next image 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. ....