High-efficiency discovery and structure-activity-relationship analysis of non-substrate-based covalent inhibitors of S-adenosylmethionine decarboxylase
Yuanbao Ai, Siyu Xu, Yan Zhang, Zhaoxiang Liu, Sen Liu
This study enhances a computational protocol for discovering covalent inhibitors of AdoMetDC by integrating quantum chemistry calculations, achieving a 70.6% hit rate in screening 17 compounds.
Journal of Medicinal Chemistry · Jul 18, 2025Peer-reviewedPharmacology & Toxicology