Pinpointing potent hits for cancer immunotherapy targeting the TIGIT/PVR pathway using the XGBoost model, centroid-based virtual screening, and MD simulation. - Xudong Lü; Chenyu Wang; Mengjia Tang; Jing Li; Zhiyong Xia; Shuai Fan 014; Yuanyuan Jin; Zhaoyong Yang (Comput. Biol. Chem., 2025)

Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study. - Maocai Yan; Xinfa Ding; Likun Zhao; Xudong Lü; Hai-Yan He; Shuai Fan 014; Zhaoyong Yang (J. Chem. Inf. Model., 2025)