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Huiyong Sun
Huiyong Sun
Professor (Associate) of Pharmaceutical Science, China Pharmaceutical University
Verified email at cpu.edu.cn - Homepage
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Cited by
Cited by
Year
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
E Wang, H Sun, J Wang, Z Wang, H Liu, JZH Zhang, T Hou
Chemical reviews 119 (16), 9478-9508, 2019
12932019
Comprehensive evaluation of ten docking programs on a diverse set of protein–ligand complexes: the prediction accuracy of sampling power and scoring power
Z Wang, H Sun, X Yao, D Li, L Xu, Y Li, S Tian, T Hou
Physical Chemistry Chemical Physics 18 (18), 12964-12975, 2016
8402016
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
H Sun, Y Li, S Tian, L Xu, T Hou
Physical Chemistry Chemical Physics 16 (31), 16719-16729, 2014
6632014
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
H Sun, Y Li, M Shen, S Tian, L Xu, P Pan, Y Guan, T Hou
Physical Chemistry Chemical Physics 16 (40), 22035-22045, 2014
4682014
Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models
L Xu, H Sun, Y Li, J Wang, T Hou
The Journal of Physical Chemistry B 117 (28), 8408-8421, 2013
4582013
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 …
F Chen, H Liu, H Sun, P Pan, Y Li, D Li, T Hou
Physical Chemistry Chemical Physics 18 (32), 22129-22139, 2016
4042016
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches
H Sun, L Duan, F Chen, H Liu, Z Wang, P Pan, F Zhu, JZH Zhang, T Hou
Physical Chemistry Chemical Physics 20 (21), 14450-14460, 2018
2802018
ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling
T Lei, Y Li, Y Song, D Li, H Sun, T Hou
Journal of cheminformatics 8, 1-19, 2016
1432016
ADMET Evaluation in Drug Discovery. 13. Development of in Silico Prediction Models for P-Glycoprotein Substrates
D Li, L Chen, Y Li, S Tian, H Sun, T Hou
Molecular pharmaceutics 11 (3), 716-726, 2014
1222014
Current developments of macrophage migration inhibitory factor (MIF) inhibitors
L Xu, Y Li, H Sun, X Zhen, C Qiao, S Tian, T Hou
Drug discovery today 18 (11-12), 592-600, 2013
1152013
Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility
S Tian, H Sun, P Pan, D Li, X Zhen, Y Li, T Hou
Journal of chemical information and modeling 54 (10), 2664-2679, 2014
1122014
Predicting hERG blockers by combining multiple pharmacophores and machine learning approaches
S Wang, H Sun, H Liu, D Li, Y Li, T Hou
Molecular Pharmaceutics, 2016
111*2016
Combined strategies in structure-based virtual screening
Z Wang, H Sun, C Shen, X Hu, J Gao, D Li, D Cao, T Hou
Physical Chemistry Chemical Physics 22 (6), 3149-3159, 2020
1052020
Assessing the performance of MM/PBSA and MM/GBSA methods. 9. Prediction reliability of binding affinities and binding poses for protein–peptide complexes
G Weng, E Wang, F Chen, H Sun, Z Wang, T Hou
Physical Chemistry Chemical Physics 21 (19), 10135-10145, 2019
1052019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein–protein interactions
E Wang, G Weng, H Sun, H Du, F Zhu, F Chen, Z Wang, T Hou
Physical Chemistry Chemical Physics 21 (35), 18958-18969, 2019
1002019
P-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape
H Sun, Y Li, S Tian, J Wang, T Hou
PLoS computational biology 10 (7), e1003729, 2014
982014
Deep learning approaches for de novo drug design: An overview
M Wang, Z Wang, H Sun, J Wang, C Shen, G Weng, X Chai, H Li, D Cao, ...
Current opinion in structural biology 72, 135-144, 2022
972022
Assessing the performance of MM/PBSA and MM/GBSA methods. 8. Predicting binding free energies and poses of protein–RNA complexes
F Chen, H Sun, J Wang, F Zhu, H Liu, Z Wang, T Lei, Y Li, T Hou
Rna 24 (9), 1183-1194, 2018
962018
Insight into crizotinib resistance mechanisms caused by three mutations in ALK tyrosine kinase using free energy calculation approaches
H Sun, Y Li, D Li, T Hou
Journal of Chemical Information and Modeling 53 (9), 2376-2389, 2013
922013
Drug discovery targeting anaplastic lymphoma kinase (ALK)
X Kong, P Pan, H Sun, H Xia, X Wang, Y Li, T Hou
Journal of Medicinal Chemistry 62 (24), 10927-10954, 2019
892019
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