DOI: 10.1039/d6ra05057c ISSN: 2046-2069
Discovery of a potent TDP1 inhibitor through machine learning-driven predictive modeling combined with structure-based virtual screening and experimental validation
Huang Zeng, Manyi Zhang, Bo Qiu, Shengyuan Zhang, Jiayao Liu, Xiaodong Luo, Lingfeng Wu, Huasong Xie, Ming Zhai, Jiunlong Yang, Hao Yang, Hua Nie, Nan WangAn integrated workflow combining machine learning-based predictive modeling with structure-based virtual screening and experimental validation, leading to the discovery of AO65 as a potent TDP1 inhibitor.