学术著作

Zhang, S., Wu, C., Wang, S., Vogel, H., Li, Y. & Yuan, S.^* Discovering Potent and Diverse Agonists for the β2-Adrenergic Receptor via Machine Learning. ACS Pharmacology & Translational Science 8, 4297–4311 (2025).

Wang, X., Sun, K., Dong, J., Ge, Y., Liu, H., Jin, X., Pei, X., Wang, P., Yuan, S., Wang, B. & Yu, X.-A. Carrier-free nanoparticles based on natural products trigger dual "synergy and attenuation" for enhanced phototherapy of liver cancer. Materials Today Bio, 102278 (2025).

Huang, S., Wang, S., Dong, J., Xu, M. & Yuan, S.^* NeBULA: a web-based novel drug design platform for up-to-date bioisosteric replacement. Medicine in Drug Discovery (2025).

Xu, M., Vogel, H. & Yuan, S.^* Exploring Conformational Transitions in Biased and Balanced Ligand Binding of GLP-1R. Molecules 30, 3216 (2025).

Dong, J., Wu, C., Lu, T., Wang, S., Zhan, W., Xu, M., Wang, B., Hu, Z., Vogel, H. & Yuan, S.^* Enhancing multifunctional drug screening via artificial intelligence. Digital Discovery 4, 2012–2024 (2025).

Xu, M., Wu, C., Wang, S., Zhan, W., Guo, L., Li, Y., Vogel, H. & Yuan, S.^* Identifying Potent Compounds Using Pairwise Consensus Methods. Journal of Chemical Information and Modeling 65, 5718–5729 (2025).

Wu, C., Li, Y., Vogel, H. & Yuan, S.^* Rational Design Biased Compounds against μ‑Opioid Receptor. ACS Pharmacology & Translational Science 8, 1996–2008 (2025).

Conflitti, P., Lyman, E., Sansom, M. S. P., Hildebrand, P. W., Gutiérrez-de-Terán, H., Carloni, P., Ansell, T. B., Yuan, S., Barth, P. & Robinson, A. S. Functional dynamics of G protein-coupled receptors reveal new routes for drug discovery. Nature Reviews Drug Discovery 24, 251–275 (2025).

Introini, B., Cui, W., Chu, X., Zhang, Y., Alves, A. C., Eckhardt-Strelau, L., Golusik, S., Tol, M., Vogel, H. & Yuan, S.^* Structure of tetrameric forms of the serotonin-gated 5-HT3A receptor ion channel. The EMBO journal 43, 4451–4471 (2024).

Cui, B., Pan, Q., Cui, W., Wang, Y., Loake, V. I. P., Yuan, S., Liu, F. & Loake, G. J. S-nitrosylation of a receptor-like cytoplasmic kinase regulates plant immunity. Science Advances 10, eadk3126 (2024).

Dong, J., Wang, S., Cui, W., Sun, X., Guo, H., Yan, H., Vogel, H., Wang, Z. & Yuan, S.^* Machine learning deciphered molecular Mechanistics with accurate kinetic and thermodynamic prediction. Journal of Chemical Theory and Computation 20, 4499–4513 (2024).

Cui, B., Pan, Q., Cui, W., Wang, Y., Yuan, S., Loake, G. J. & Liu, F. S-nitrosylation of a cytoplasmic receptor-like kinase regulates plant immunity. Science Advances (2024).

Li, H., Sun, X., Cui, W., Xu, M., Dong, J., Ekundayo, B. E., Ni, D., Rao, Z., Guo, L., Stahlberg, H. & Yuan, S.^* Computational drug development for membrane protein targets. Nature Biotechnology 42, 229–242 (2024).

Wu, C., Xu, M., Dong, J., Cui, W. & Yuan, S.^* The structure and function of olfactory receptors. Trends in Pharmacological Sciences 45, 268–280 (2024).

Zhang, Q., Dong, J., Zhou, C., Zhang, D., Yuan, S., Kramer, D., Xue, D. & Peng, C. Machine learning for data-driven design of high-safety lithium metal anode. STAR protocols 5 (2024).

Liu, C., Cui, W., Zhu, K., Yuan, S., Sun, L., Liang, Y., Lu, J., Li, D., Deng, Z. & Duan, L. Inhibitor screening for volume-sensitive LRRC8A chloride channel. Journal of Biomolecular Structure and Dynamics 42, 12993–13001 (2024).

Cui, W. & Yuan, S.^* Will the hype of automated drug discovery finally be realized? Expert Opinion on Drug Discovery (2023).

Vogel, H., Zhili, R. A. O., Wang, X., Zhang, X., Yuan, S. & Zhang, H. Method for determining protein structure using cryo-electron microscopy. US Patent App. 18/307,936 (2023).

Yuan, Z., Wang, J., Qu, Q., Zhu, Z., Xu, M., Zhao, M., Sun, C., Peng, H., Huang, X., Dong, Y. & Yuan, S.^* Celastrol combats methicillin‐resistant staphylococcus aureus by targeting δ1‐pyrroline‐5‐carboxylate dehydrogenase. Advanced science 10, 2302459 (2023).

Ma, T., Wang, L., Chai, A., Liu, C., Cui, W., Yuan, S., Wing Ngor Au, S., Sun, L., Zhang, X. & Zhang, Z. Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42. Nature Communications 14, 3424 (2023).