Publications

Mikirtumov, V., Golusik, S., Huo, R., Sprink, T., Balyschew, N., Yang, W., Diebolder, C., Yuan, S., Kotecha, A. & Kudryashev, M. Ligand-induced activation of RyR1 in native membranes. Nature Communications 17 (2026).

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Chen, Y., Wang, S. & Yuan, S.^* GPCR-PTM: an interpretable, topology-aware rule-based framework for residue-level post-translational modification annotation and prediction across the human GPCRome. Medicine in Drug Discovery 32 (2026).

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Huang, S., Dong, J., Wu, C., Lin, H., Wang, S., Chen, Y., Vogel, H., Zhang, H. & Yuan, S.^* UniDTI: A Multi-modal and Multi-scale Aware Unified Framework for Drug-Target Interaction Prediction. Digital Discovery (2026).

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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).

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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).

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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).

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

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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).

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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).

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

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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).

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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).

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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).

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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).

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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).

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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).

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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).

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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).

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

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