Huiyong Sun

发表

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

Tingjun Hou, Huiyong Sun, Youyong Li, 2014, PLoS Comput. Biol..

Combined strategies in structure-based virtual screening.

Tingjun Hou, Dongsheng Cao, Huiyong Sun, 2020, Physical chemistry chemical physics : PCCP.

Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.

Dan Li, Tingjun Hou, Huiyong Sun, 2016, Physical chemistry chemical physics : PCCP.

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

Tingjun Hou, Peichen Pan, Huiyong Sun, 2015, J. Chem. Inf. Model..

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

Hui Liu, Tingjun Hou, Jun Shang, 2017, Journal of Cheminformatics.

In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening Candidates

Dan Li, Tingjun Hou, Peichen Pan, 2016, Scientific Reports.

Recent Advances in Protein-Protein Docking.

Dan Li, Tingjun Hou, Peichen Pan, 2016, Current drug targets.

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

Shan Chang, Qin Tang, Lei Xu, 2018, Genom. Proteom. Bioinform..

Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning

Tingjun Hou, Dongsheng Cao, Huiyong Sun, 2020, Bioinform..

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

Feng Zhu, Hui Liu, Yu Kang, 2017, Journal of Cheminformatics.

ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches.

Dan Li, Tingjun Hou, Huiyong Sun, 2016, Molecular pharmaceutics.

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

Yu Kang, Feng Zhu, Dan Li, 2018, J. Chem. Inf. Model..

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

Tingjun Hou, Huiyong Sun, Youyong Li, 2019, J. Chem. Inf. Model..

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

Tingjun Hou, Huiyong Sun, Youyong Li, 2013, J. Chem. Inf. Model..

DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges

Lei Xu, Dongsheng Cao, Bo Yang, 2020, Briefings Bioinform..

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

Tingjun Hou, Huiyong Sun, Junmei Wang, 2018, J. Chem. Inf. Model..

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

Yu Kang, Dan Li, Tingjun Hou, 2018, The journal of physical chemistry. B.

Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility

Tingjun Hou, Peichen Pan, Huiyong Sun, 2014, J. Chem. Inf. Model..

Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches

Tingjun Hou, Peichen Pan, Huiyong Sun, 2013, J. Chem. Inf. Model..

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

Yu Kang, Tingjun Hou, Huiyong Sun, 2020, J. Chem. Inf. Model..

Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery

Tingjun Hou, Peichen Pan, Huiyong Sun, 2016, Scientific Reports.

ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Tingjun Hou, Huiyong Sun, Youyong Li, 2016, Journal of Cheminformatics.

Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures

Tingjun Hou, Peichen Pan, Huiyong Sun, 2013, J. Chem. Inf. Model..

VAD-MM/GBSA: A Variable Atomic Dielectric MM/GBSA Model for Improved Accuracy in Protein-Ligand Binding Free Energy Calculations

Tingjun Hou, Huiyong Sun, Peng Tao, 2021, J. Chem. Inf. Model..

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

Dan Li, Tingjun Hou, Huiyong Sun, 2017, Physical chemistry chemical physics : PCCP.

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

Tingjun Hou, Peichen Pan, Huiyong Sun, 2018, Physical chemistry chemical physics : PCCP.

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

Dan Li, Tingjun Hou, Peichen Pan, 2017, ACS central science.

Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches.

Tingjun Hou, Peichen Pan, Huiyong Sun, 2018, Physical chemistry chemical physics : PCCP.

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring.

Tingjun Hou, Peichen Pan, Huiyong Sun, 2014, Physical chemistry chemical physics : PCCP.

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

Dan Li, Huiyong Sun, Youyong Li, 2013, Molecular bioSystems.

Exploring the binding mechanisms of MIF to CXCR2 using theoretical approaches.

Dan Li, Tingjun Hou, Huiyong Sun, 2015, Physical chemistry chemical physics : PCCP.

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

Huiyong Sun, John Z. H. Zhang, J. H. Zhang, 2018, Structural dynamics.

Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations

Dan Li, Tingjun Hou, Peichen Pan, 2015, Scientific Reports.

Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays

Dan Li, Tingjun Hou, Peichen Pan, 2015, Scientific Reports.

Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studies.

Dan Li, Peichen Pan, Huiyong Sun, 2016, Physical chemistry chemical physics : PCCP.

Directly Binding Rather than Induced-Fit Dominated Binding Affinity Difference in (S)- and (R)-Crizotinib Bound MTH1.

Dan Li, Huiyong Sun, Pengcheng Chen, 2016, Journal of chemical theory and computation.

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

Dan Li, Huiyong Sun, Sheng Tian, 2014, Molecular pharmaceutics.

Current developments of macrophage migration inhibitory factor (MIF) inhibitors.

Huiyong Sun, Sheng Tian, Xuechu Zhen, 2013, Drug discovery today.

Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking.

Dan Li, Tingjun Hou, Peichen Pan, 2016, Physical chemistry chemical physics : PCCP.