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Journal of Medicinal Chemistry|March 20, 2026
A Novel FXR-Targeted DUBTAC and Its Applications in Cholestasis TherapyMing Cui, Bin Tang, Tingting Yao, et al.
Briefings in Bioinformatics|May 22, 2021
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic chargesJike Wang, Dongsheng Cao, Cunchen Tang, et al.
Scientific Reports|November 24, 2016
In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening CandidatesPeichen Pan, Huiyong Sun, Hui Liu, et al.
RNA (New York, N.Y.)|June 23, 2018
Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexesFu Chen, Huiyong Sun, Junmei Wang, et al.
Scientific Reports|February 14, 2015
Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculationsHuiyong Sun, Sheng Tian, Shunye Zhou, et al.
Scientific Reports|August 24, 2017
How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling StudyXiaotian Kong, Huiyong Sun, Peichen Pan, et al.
Bioinformatics (Oxford, England)|May 19, 2021
DeepChargePredictor: a web server for predicting QM-based atomic charges via state-of-the-art machine-learning algorithmsJike Wang, Huiyong Sun, Jiawen Chen, et al.
JACS Au|June 30, 2023
Uncovering the Kinetic Characteristics and Degradation Preference of PROTAC Systems with Advanced Theoretical AnalysesRongfan Tang, Zhe Wang, Sutong Xiang, et al.
Research (Washington, D.C.)|June 21, 2023
Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy ComputationYang Yu, Zhe Wang, Lingling Wang, et al.
Briefings in Bioinformatics|January 21, 2022
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learningDejun Jiang, Huiyong Sun, Jike Wang, et al.
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