PURE: An AI Tool Makes Designing Safer, More Effective Medicines Easier
An AI tool developed by IIT Madras has made discovery of highly safe, effective drug analogues easily possible. In the case of the FDA-approved cancer drug Sorafenib, starting from its original structure, PURE produced hundreds of thousands of possible analogues, and then narrowed them down using basic drug-likeness filters. A manageable group of candidates that were selected exhibited docking scores comparable to, and in some cases, superior to those of Sorafenib
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