List of works - Huiyong Sun

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

scientific article published on 8 February 2018

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

scientific article published on 16 October 2017

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

scientific article published on 09 June 2017

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates

scientific article

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations

scientific article published in September 2017

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models

scientific article published on 8 July 2013

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

scientific article

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes

scholarly article by Fu Chen published in September 2018

Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes

scientific article published on 01 May 2019

Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions

scientific article published on 27 August 2019

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

scientific article

Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products

scientific article published on 07 June 2018

Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation.

scientific article published on 3 November 2017

Combined strategies in structure-based virtual screening

scientific article published on 29 January 2020

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations

scientific article published on 06 February 2019

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

scientific article published on 21 April 2017

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

scientific article published on 04 March 2013

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities

scientific article published on 20 March 2020

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

scientific article published on 24 September 2013

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

scientific article published on 01 December 2018

Discovery of novel nonpeptide small-molecule NRP1 antagonists: Virtual screening, molecular simulation and structural modification

scientific article published on 11 November 2019

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

scientific article published on 26 August 2019

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

scientific article published on 25 June 2019

Fast and Accurate Prediction of Partial Charges Using Atom-Path-Descriptor-based Machine Learning

scientific article published on 11 June 2020

HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.

scientific article

How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study.

scientific article published on 22 August 2017

Identification of novel and selective non-peptide inhibitors targeting the polo-box domain of polo-like kinase 1

scientific article published on 23 August 2018

Identification of novel peptidomimetics targeting the polo-box domain of polo-like kinase 1

scientific article published on 27 July 2019

Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.

scientific article published on 31 January 2018

Improving the Efficiency of Non-equilibrium Sampling in the Aqueous Environment via Implicit-Solvent Simulations

scientific article published on 15 March 2017

Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches ⬇️

scientific article published on August 29, 2013

Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator

scientific article published on 20 July 2018

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

scientific article published on 3 April 2013

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning

scientific article published on 24 December 2021

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

scientific article (publication date: July 2014)

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns

scientific article published on 4 April 2017

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches ⬇️

scientific article published on May 24, 2013

Structure-Based Drug Design and Identification of H2O-Soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in Cancer and Lethal Inflammation Models in Vivo

article

Subresidue-Resolution Footprinting of Ligand-Protein Interactions by Carbene Chemistry and Ion Mobility-Mass Spectrometry

scientific article published on 11 December 2019

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance

scientific article published on 23 January 2014

The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction.

scientific article published in November 2018

Voltage-gated sodium channels: structures, functions, and molecular modeling

scientific article published on 23 May 2019

List of works by Huiyong Sun

A Benchmark Study Based on 2P2IDB to Gain Insights Into the Discovery of Small-Molecule PPI Inhibitors.

ADMET Evaluation in Drug Discovery. 18. Reliable Prediction of Chemical-Induced Urinary Tract Toxicity by Boosting Machine Learning Approaches.

ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes

Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein-peptide complexes

Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions

Characterizing Drug-Target Residence Time with Metadynamics: How To Achieve Dissociation Rate Efficiently without Losing Accuracy against Time-Consuming Approaches

Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products

Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop Conformation.

Combined strategies in structure-based virtual screening

Communication between the Ligand-Binding Pocket and the Activation Function-2 Domain of Androgen Receptor Revealed by Molecular Dynamics Simulations

Comparative analyses of structural features and scaffold diversity for purchasable compound libraries

Current developments of macrophage migration inhibitory factor (MIF) inhibitors

Development and Evaluation of MM/GBSA Based on a Variable Dielectric GB Model for Predicting Protein-Ligand Binding Affinities

Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures

Discovery of Novel Androgen Receptor Ligands by Structure-based Virtual Screening and Bioassays

Discovery of novel nonpeptide small-molecule NRP1 antagonists: Virtual screening, molecular simulation and structural modification

Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

Fast and Accurate Prediction of Partial Charges Using Atom-Path-Descriptor-based Machine Learning

HawkRank: a new scoring function for protein-protein docking based on weighted energy terms.

How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling Study.

Identification of novel and selective non-peptide inhibitors targeting the polo-box domain of polo-like kinase 1

Identification of novel peptidomimetics targeting the polo-box domain of polo-like kinase 1

Importance of protein flexibility in molecular recognition: a case study on Type-I1/2 inhibitors of ALK.

Improving the Efficiency of Non-equilibrium Sampling in the Aqueous Environment via Implicit-Solvent Simulations

Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches ⬇️

Molecular Dynamics Simulations Revealed the Regulation of Ligands to the Interactions between Androgen Receptor and Its Coactivator

Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches

Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning

P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape

Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches ⬇️

Structure-Based Drug Design and Identification of H2O-Soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in Cancer and Lethal Inflammation Models in Vivo

Subresidue-Resolution Footprinting of Ligand-Protein Interactions by Carbene Chemistry and Ion Mobility-Mass Spectrometry

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance

The impact of interior dielectric constant and entropic change on HIV-1 complex binding free energy prediction.

Voltage-gated sodium channels: structures, functions, and molecular modeling