Machine learning calculates affinities of drug candidates and targets
2021
Massachusetts Institute of Technology, Cambridge, USA
A new technology combining chemistry and machine learning could aid researchers during the drug discovery and screening process. The new technique, called 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 methods. The researchers say DeepBAR could one day quicken the pace of drug discovery and protein engineering.
DeepBAR: a fast and exact method for binding free energy computation
Bin Zhang
Added on: 05-11-2021
[1] https://pubs.acs.org/doi/10.1021/acs.jpclett.1c00189[2] https://www.drugtargetreview.com/news/86274/machine-learning-calculates-affinities-of-drug-candidates-and-targets/?utm_source=Email+marketing&utm_medium=email&utm_campaign=DTR+-+Industry+Insight+-+Merck+-+Screening+-+30.04.21&utm_term=Dilyana%2c+learn+more+about+screening+in+drug+discovery&utm_content=https%3a%2f%2femails.drugtargetreview.com%2frussellpublishinglz%2f&gator_td=K2qyNB5MYk%2fx1C0MoQBLqMEirEZC6rQY69N%2fOA9dl6hblShBwaXogQWaQyqRmMFtg0BeRtE7AZ%2fFkNO3IEpkjFH%2fk8e8qxlK%2f9hi6wU8bB8K6EAsDCqxGJNWP2QUEWOIQb3nMvdj%2bb9jnhqFRLwGpRl3ie6Wa8mdOj0o1OiRSw%2fqK0vLtnmvOFqv5tILHp3Rrx%2bBlVfh2y6cszaPUzVGg8nZvsYh82x4dYs1g536By%2f9uvKTPly42cBu8%2fUKA%2bLh
