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Chinese Journal of Natural Medicines|January 26, 2024
Discovery of proqodine A derivatives with antitumor activity targeting NAD(P)H: quinone oxidoreductase 1 and nicotinamide phosphoribosyltransferaseJiangzhou Song, Guiqing Zou, Zhou Zhao, et al.Journal of Medicinal Chemistry|February 21, 2022
Discovery of Small-Molecule Inhibitors of the PD-1/PD-L1 Axis That Promote PD-L1 Internalization and DegradationTianyu Wang, Shi Cai, Yao Cheng, et al.Journal of Chemical Information and Modeling|October 3, 2024
Characterizing the Cooperative Effect of PROTAC Systems with End-Point Binding Free Energy CalculationKexin Xu, Zhe Wang, Sutong Xiang, et al.Journal of Chemical Information and Modeling|May 22, 2026
STE-DC2I Uncovers Driver Genes in Colorectal Cancer Subtypes Using Symbolic Trajectory-Embedded Dark Causal InferenceMeng Huang, Huijin Hu, Ming Li, et al.Nucleic Acids Research|September 3, 2024
PROTAC-DB 3.0: an updated database of PROTACs with extended pharmacokinetic parametersJingxuan Ge, Shimeng Li, Gaoqi Weng, et al.Scientific Reports|November 17, 2015
Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and BioassaysMingyun Shen, Sheng Tian, Peichen Pan, et al.Journal of Chemical Information and Modeling|January 22, 2026
Understanding the Kinetic Mechanism of Ligands Stabilizing the RAS-CYPA InteractionKexin Xu, Mingyun Shen, Zhe Wang, et al.The Journal of Chemical Physics|January 9, 2026
How to efficiently characterize the interaction pathways of protein-ligand recognition? A comparative analysis on enhanced sampling approachesZhiliang Jiang, Mingyun Shen, Zhe Wang, et al.Journal of Chemical Information and Modeling|January 19, 2019
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics SimulationsYe Jin, Mojie Duan, Xuwen Wang, et al.The Journal of Physical Chemistry Letters|June 16, 2025
LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug DiscoveryQun Su, Hui Zhang, Qiaolin Gou, et al.Pageof 11