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Journal of Medicinal Chemistry|September 14, 2021
Discovery of a Novel Fusarium Graminearum Mitogen-Activated Protein Kinase (FgGpmk1) Inhibitor for the Treatment of Fusarium Head BlightWeitao Fu, Ercheng Wang, Di Ke, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|March 14, 2024
Discovery of Novel Anti-Resistance AR Antagonists Guided by Funnel Metadynamics SimulationHaiyi Chen, Yuxin Zhou, Xinyue Wang, et al.Journal of Chemical Information and Modeling|May 20, 2021
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy CalculationsErcheng Wang, Weitao Fu, Dejun Jiang, et al.Communications Biology|September 2, 2024
Enabling target-aware molecule generation to follow multi objectives with Pareto MCTSYaodong Yang, Guangyong Chen, Jinpeng Li, et al.Physical Chemistry Chemical Physics : PCCP|June 6, 2019
Insight into the selective binding mechanism of DNMT1 and DNMT3A inhibitors: a molecular simulation studyTianli Xie, Jie Yu, Weitao Fu, et al.Nature Communications|November 17, 2023
ProRefiner: an entropy-based refining strategy for inverse protein folding with global graph attentionXinyi Zhou, Guangyong Chen, Junjie Ye, et al.Advanced Science (Weinheim, Baden-Wurttemberg, Germany)|March 6, 2025
Structural Insights into an Antiparallel Chair-Type G-Quadruplex From the Intron of NOP56 OncogeneZhenzhen Yan, Axin He, Liqi Wan, et al.Physical Chemistry Chemical Physics : PCCP|March 19, 2024
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexesDejun Jiang, Hongyan Du, Huifeng Zhao, et al.Briefings in Bioinformatics|January 8, 2021
Accuracy or novelty: what can we gain from target-specific machine-learning-based scoring functions in virtual screening?Chao Shen, Gaoqi Weng, Xujun Zhang, et al.Journal of Medicinal Chemistry|December 8, 2021
InteractionGraphNet: A Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction PredictionsDejun Jiang, Chang-Yu Hsieh, Zhenxing Wu, et al.Pageof 5