Selected research news, publications, invited talks and academic activities.
Dr. Shuguang Yuan has been notified by Clarivate of his selection to the 2026 Highly Cited Researchers list, recognizing the sustained impact and influence of his scientific work.
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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
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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.
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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.
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Dr. Yuan was invited to the CECAM conference "Understanding function of G-Protein Coupled Receptors by atomistic and multiscale simulations" in Lugano, Swizerland. He gave a talk which was entitled " Advancing GPCR modern drug discovery via molecular pharmacology and computational methods" in this event.
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