Contrastive Learning-Enhanced Drug Metabolite Prediction Drives the Discovery of an Orally Bioavailable RSK4 Inhibitor for Esophageal Cancer
Huan He, Manzhan Zhang, Xiaoxiao Yang, Shuai He, Xiayu Shi, Feng Hu, Chang Liu, Xingsen Zhang, Na Chen, Xiaoqian Zhu, Leihao Zhang, Tianyu Ye, Rong Zhang, Yanru Yang, Rui Wang, , Shiliang Li
The paper develops ConMeter, a metabolite prediction model, and uses it to design an orally bioavailable RSK4 inhibitor with improved bioavailability and anti-tumor efficacy against esophageal cancer.
bioRxiv · Jun 2, 2025 · PreprintCancer Biology