01
GPCR Mechanisms
Understanding activation, signalling, conformational dynamics and ligand recognition at molecular resolution.
GPCR Biology · Computational Science · AI Drug Discovery
GPCR Biology & AI-Enabled Drug Discovery
Integrating molecular simulation, structural biology and artificial intelligence to understand receptor function and accelerate therapeutic discovery.
GPCR mechanisms
Molecular simulation
AI / CADD
Research focus
From molecular mechanism to therapeutic discovery
A research program connecting receptor biology, computation and translational drug discovery.
02
AI & Computational Drug Discovery
Developing computational and AI approaches for structure-based design, screening and molecular property prediction.
03
Translational Science
Connecting mechanistic insight with the design and development of novel therapeutic molecules.
Updates
All news →Latest News
cover story in JCTC
Our recent work, which is entitled "Machine learning deciphered molecular mechanistics with accurate kinetic and thermodynamic prediction", has been published in ACS Journal of Chemical Theory and Computation as a cover strory. In this work, an integrated unsupervised dimension reduction model: uniform manifold approximation and projection (UMAP) with hierarchy density-based spatial clustering of applications with noise (HDBSCAN) is implemented, demonstrating robustness in preserving global and local data structures compared to traditional dimension reduction methods in the field of MD analysis area
Read article →
Dr. Yuan was invited to the China Artificial Intelligence for Pharma R&D Conference
Dr. Shuguang Yuan was invited to the 2023 China Artificial Intelligence for Pharma R&D Conference as a keynote speaker. He gave a talk about "Advancing GPCR drug discovery in an ultimately efficient way". He was also the coordinator for both sections of AI drug discovery of small molecules and round table discussions.
Read article →
Prof. Renato Zenobi from ETHZ visted the lab of Prof. Yuan
Prof. Renato Zenobi from ETHZ visited the lab of Prof. Yuan. Prof. Zenobi gave a talk about how to use mass spectroscopy to study the interactions between G protein-coupled receptors and their ligands. He also introduced the latest progresses and technology that developed in his lab.
Read article →Selected output
All publications →Recent Publications
01
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).
02
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).
03
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).
04
Xu, M., Vogel, H. & Yuan, S.* Exploring Conformational Transitions in Biased and Balanced Ligand Binding of GLP-1R. Molecules 30, 3216 (2025).
05
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).