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Ke-Xin Chu

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Open access Sep 2026

Integrated Machine Learning and Molecular Simulation-Guided Discovery of Novel Small-Molecule PD-L1 Inhibitors

Background/Objectives: The programmed death-1/programmed death-ligand 1 (PD-1/PD-L1) immune checkpoint is a key therapeutic target in cancer immunotherapy, but small-molecule inhibition remains challenging due to its shallow and dynamic interaction interface. This study aimed to develop an artificial intelligence (AI)-...

Meng-Jie Rui, Wen-Yan Liang, Ke-Xin Chu et al. · 0 citations

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