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Scientific Reports|April 23, 2016
Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives DiscoveryHuiyong Sun, Peichen Pan, Sheng Tian, et al.Physical Chemistry Chemical Physics : PCCP|February 1, 2018
Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALKXiaotian Kong, Huiyong Sun, Peichen Pan, et al.Physical Chemistry Chemical Physics : PCCP|August 28, 2019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein InteractionsErcheng Wang, Gaoqi Weng, Huiyong Sun, et al.Molecular Pharmaceutics|June 10, 2017
ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory ToxicityTailong Lei, Fu Chen, Hui Liu, et al.Physical Chemistry Chemical Physics : PCCP|September 11, 2014
Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoringHuiyong Sun, Youyong Li, Mingyun Shen, et al.Computers in Biology and Medicine|May 31, 2022
Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib via energetic, pharmacophore and dissociation pathway analysesLei Jia, Lingling Wang, Yingmin Jiang, et al.Briefings in Bioinformatics|December 20, 2021
Comprehensive assessment of deep generative architectures for de novo drug designMingyang Wang, Huiyong Sun, Jike Wang, et al.Journal of Chemical Information and Modeling|July 12, 2018
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its CoactivatorNa Liu, Wenfang Zhou, Yue Guo, et al.Journal of Chemical Information and Modeling|June 26, 2024
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen PeptidesNanqi Hong, Dejun Jiang, Zhe Wang, et al.Journal of Cheminformatics|November 1, 2017
Comparative analyses of structural features and scaffold diversity for purchasable compound librariesJun Shang, Huiyong Sun, Hui Liu, et al.Pageof 11