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Journal of Chemical Information and Modeling|May 25, 2018
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural ProductsJun Shang, Ben Hu, Junmei Wang, et al.Journal of Chemical Information and Modeling|November 20, 2023
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor <i>via</i> Combined Enhanced SamplingSutong Xiang, Zhe Wang, Rongfan Tang, et al.Current Opinion in Structural Biology|November 25, 2021
Deep learning approaches for de novo drug design: An overviewMingyang Wang, Zhe Wang, Huiyong Sun, 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.Molecular Pharmaceutics|October 18, 2017
ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning ApproachesTailong Lei, Huiyong Sun, Yu Kang, et al.The Journal of Physical Chemistry. B|February 9, 2018
Benchmark Study Based on 2P2I<sub>DB</sub> to Gain Insights into the Discovery of Small-Molecule PPI InhibitorsZhe Wang, Yu Kang, Dan Li, et al.Nature Communications|April 11, 2026
LaMGen: LLM-based 3D molecular generation for multi-target drug designQun Su, Qiaolin Gou, Hui Zhang, et al.Physical Chemistry Chemical Physics : PCCP|May 23, 2018
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approachesHuiyong Sun, Lili Duan, Fu Chen, et al.Journal of Chemical Information and Modeling|August 30, 2022
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine LearningQinghua Wang, Zhe Wang, Sheng Tian, et al.Genomics, Proteomics & Bioinformatics|January 15, 2019
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and BioassaysWenfang Zhou, Mojie Duan, Weitao Fu, et al.Pageof 11