Huiyong Sun

Orcid: 0000-0002-7107-7481

According to our database1, Huiyong Sun authored at least 31 papers between 2013 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of four.

Timeline

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Bibliography

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

Molecular Generation with Reduced Labeling through Constraint Architecture.
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

Comprehensive assessment of deep generative architectures for de novo drug design.
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

Building a Corpus for Chinese Causality Extraction in Futures Domain.
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

Causality Extraction in Futures Domain.
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


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