| 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 | 943 | 2019 |
| 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 | 710 | 2016 |
| 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 | 584 | 2014 |
| 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 | 428 | 2013 |
| 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 | 413 | 2014 |
| 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 | 346 | 2016 |
| 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 | 249 | 2018 |
| 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 | 121 | 2016 |
| 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 | 108 | 2014 |
| 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 | 105 | 2013 |
| 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 | 103 | 2014 |
| 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 | 95* | 2016 |
| 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 | 93 | 2014 |
| 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 | 90 | 2013 |
| 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 | 84 | 2019 |
| 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 | 82 | 2020 |
| 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 | 78 | 2018 |
| Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculations H Sun, S Tian, S Zhou, Y Li, D Li, L Xu, M Shen, P Pan, T Hou Scientific reports 5 (1), 8457, 2015 | 78 | 2015 |
| 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 | 76 | 2019 |
| A molecular dynamics investigation on the crizotinib resistance mechanism of C1156Y mutation in ALK HY Sun, FQ Ji Biochemical and biophysical research communications 423 (2), 319-324, 2012 | 76 | 2012 |
Tingjun HouProfessor of Pharmaceutical Science, Zhejiang University在 zju.edu.cn 的电子邮件经过验证
