Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced Sampling. - Sutong Xiang; Zhe Wang 041; Rongfan Tang; Lingling Wang; Qinghua Wang; Yang Yu; Qirui Deng; Tingjun Hou; Haiping Hao; Huiyong Sun (J. Chem. Inf. Model., 2023)

RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement Learning. - Qirui Deng; Zhe Wang 041; Sutong Xiang; Qinghua Wang; Yifei Liu; Tingjun Hou; Huiyong Sun (J. Chem. Inf. Model., 2024)

Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation. - Lingling Wang; Shu Li; Sutong Xiang; Huanxiang Liu; Huiyong Sun (J. Chem. Inf. Model., 2024)

Characterizing the Cooperative Effect of PROTAC Systems with End-Point Binding Free Energy Calculation. - Kexin Xu; Zhe Wang 041; Sutong Xiang; Rongfan Tang; Qirui Deng; Jingxuan Ge; Zhiliang Jiang; Kaimo Yang; Tingjun Hou; Huiyong Sun (J. Chem. Inf. Model., 2024)

A Unified Deep Graph Model for Identifying the Molecular Categories of Ligands Targeting Nuclear Receptors. - Kaimo Yang; Dejun Jiang 002; Qirui Deng; Sutong Xiang; Jingxuan Ge; Kexin Xu; Zhiliang Jiang; Zihao Wang; Chen Yin; Youqiao Qian; Tingjun Hou; Huiyong Sun (J. Chem. Inf. Model., 2025)