AI-driven discovery of natural product-derived FAK1 inhibitors for idiopathic pulmonary fibrosis - Xing-Yi Chen; Mei-Hong Lu; Bin Li; Ya Zhou; Li Liu; Hao Yang; Qiu-Yu Wang; Lin Chang; Yu-Lan Zhao; Dong-Mei Wang; Bin Li; Ben-Rong Mu (Molecular Diversity, 2026)

ChronicDPipredictor: an interpretable deep learning framework for chemical chronic and subchronic toxicity assessment - Xuelin Sun; Jiaqi Chu; Rong Ni; Fengxi Liu; Yatong Zhang; Xiao Li (Molecular Diversity, 2026)

Discovery of novel potential 11β-HSD1 inhibitors through combining deep learning, molecular modeling, and bio-evaluation - Xiaodie Chen; Liang Zou; Lu Zhang; Jiali Li; Rong Liu; Yueyue He; Mao Shu; Kuilong Huang (Molecular Diversity, 2025)

In silico prediction of drug-induced cardiotoxicity with ensemble machine learning and structural pattern recognition - Siwen Li; Haojie Xu; Fengxi Liu; Rong Ni; Yinping Shi; Xiao Li (Molecular Diversity, 2025)

An in silico and in vitro integrated analysis method to reveal the curative mechanisms and pharmacodynamic substances of Bufei granule on chronic obstructive pulmonary disease - Yuan-yuan Ma; Rong Li; Zhi-xian Shang; Wei Liu; Xin-yi Jiao; Liu-yi Liang; Rui Liu; Zheng Li (Molecular Diversity, 2023)

Structural modification of an EGFR inhibitor that showed weak off-target activity against RET leading to the discovery of a potent RET inhibitor - Qi-Zheng Sun; Yong Xu; Jing-Jing Liu; Chun-Hui Zhang; Ze-Rong Wang; Ren-Lin Zheng; Wen-Jing Wang; Lin-Li Li; Sheng-Yong Yang (Molecular Diversity, 2014)