Xiaoqing Guan

Free energy calculations on the water-chain-assisted and the dehydration mechanisms of transmembrane ion permeation.

D. Wei, Dan Hu, Xiaoqing Guan, 2019, Journal of chemical theory and computation.

Free Energy Calculation of Transmembrane Ion Permeation: Sample with a Single Reaction Coordinate and Analysis along Transition Path.

D. Wei, Dan Hu, Xiaoqing Guan, 2019, Journal of chemical theory and computation.

GeoDILI: A Robust and Interpretable Model for Drug-Induced Liver Injury Prediction Using Graph Neural Network-Based Molecular Geometric Representation.

Qingping Zhou, Jiayu Qian, Xiaoqing Guan, 2023, Chemical research in toxicology.

Discovery of Isojacareubin as a covalent inhibitor of SARS‐CoV‐2 main protease using structural and experimental approaches

Dongqing Wei, Guanghao Zhu, Abbas Saleem Khan, 2023, Journal of medical virology.

An Uncertainty-Guided Deep Learning Method Facilitates Rapid Screening of CYP3A4 Inhibitors

Xiaoqing Guan, Guangbo Ge, Qingping Zhou, 2023, J. Chem. Inf. Model..