Deep learning for enhanced drug design
The Metabolite Translator – a novel computational drug discovery tool – allows chemists to predict what metabolites will be created when a drug is broken down in the body. Every drug that makes it to the clinic has undergone extensive testing to ensure its efficacy and safety. However, often the safety of a drug depends not on the drug itself but on the metabolites that it produces when it is broken down. "When you're trying to determine if a compound is a potential drug, you have to check for toxicity," explained Rice University computer scientist Lydia Kavraki (Rice University, TX,...
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