Huiyong Sun
Orcid: 0000-0002-7107-7481
According to our database1,
Huiyong Sun
authored at least 35 papers
between 2013 and 2024.
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Bibliography
2024
Characterizing the Cooperative Effect of PROTAC Systems with End-Point Binding Free Energy Calculation.
J. Chem. Inf. Model., 2024
Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation.
J. Chem. Inf. Model., 2024
TransfIGN: A Structure-Based Deep Learning Method for Modeling the Interaction between HLA-A*02:01 and Antigen Peptides.
J. Chem. Inf. Model., 2024
RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement Learning.
J. Chem. Inf. Model., 2024
2023
Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor <i>via</i> Combined Enhanced Sampling.
J. Chem. Inf. Model., December, 2023
J. Chem. Inf. Model., June, 2023
Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis.
Briefings Bioinform., January, 2023
2022
Determination of Molecule Category of Ligands Targeting the Ligand-Binding Pocket of Nuclear Receptors with Structural Elucidation and Machine Learning.
J. Chem. Inf. Model., 2022
Predicting the mutation effects of protein-ligand interactions via end-point binding free energy calculations: strategies and analyses.
J. Cheminformatics, 2022
Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib <i>via</i> energetic, pharmacophore and dissociation pathway analyses.
Comput. Biol. Medicine, 2022
Briefings Bioinform., 2022
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computation.
Briefings Bioinform., 2022
Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculations.
Briefings Bioinform., 2022
Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning.
Briefings Bioinform., 2022
Proceedings of the Chinese Lexical Semantics - 23rd Workshop, 2022
2021
<i>DeepChargePredictor</i>: a web server for predicting QM-based atomic charges via <i>state-of-the-art</i> machine-learning algorithms.
Bioinform., November, 2021
VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations.
J. Chem. Inf. Model., 2021
DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges.
Briefings Bioinform., 2021
Proceedings of the International Conference on Asian Language Processing, 2021
2020
Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities.
J. Chem. Inf. Model., 2020
Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning.
Bioinform., 2020
2019
Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2019
2018
Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products.
J. Chem. Inf. Model., 2018
Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator.
J. Chem. Inf. Model., 2018
Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays.
Genom. Proteom. Bioinform., 2018
2017
Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches.
J. Chem. Inf. Model., August, 2017
Comparative analyses of structural features and scaffold diversity for purchasable compound libraries.
J. Cheminformatics, 2017
HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.
J. Cheminformatics, 2017
2016
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling.
J. Cheminformatics, 2016
2015
Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models.
J. Chem. Inf. Model., 2015
2014
P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape.
PLoS Comput. Biol., 2014
Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility.
J. Chem. Inf. Model., 2014
2013
Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures.
J. Chem. Inf. Model., 2013
Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches.
J. Chem. Inf. Model., 2013
Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches.
J. Chem. Inf. Model., 2013