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)