| Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations T Hou, J Wang, Y Li, W Wang Journal of chemical information and modeling 51 (1), 69-82, 2011 | 2546 | 2011 |
| ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties G Xiong, Z Wu, J Yi, L Fu, Z Yang, C Hsieh, M Yin, X Zeng, C Wu, A Lu, ... Nucleic acids research 49 (W1), W5-W14, 2021 | 1766 | 2021 |
| 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 | 1555 | 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 | 914 | 2016 |
| Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking … T Hou, J Wang, Y Li, W Wang Journal of computational chemistry 32 (5), 866-877, 2011 | 740 | 2011 |
| 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 | 706 | 2014 |
| Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models D Jiang, Z Wu, CY Hsieh, G Chen, B Liao, Z Wang, C Shen, D Cao, J Wu, ... Journal of cheminformatics 13, 1-23, 2021 | 569 | 2021 |
| 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 | 496 | 2014 |
| HawkDock: a web server to predict and analyze the protein–protein complex based on computational docking and MM/GBSA G Weng, E Wang, Z Wang, H Liu, F Zhu, D Li, T Hou Nucleic acids research 47 (W1), W322-W330, 2019 | 486 | 2019 |
| The application of in silico drug-likeness predictions in pharmaceutical research S Tian, J Wang, Y Li, D Li, L Xu, T Hou Advanced drug delivery reviews 86, 2-10, 2015 | 482 | 2015 |
| 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 | 478 | 2013 |
| 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 | 440 | 2016 |
| Recent advances in free energy calculations with a combination of molecular mechanics and continuum models J Wang, T Hou, X Xu Current Computer-Aided Drug Design 2 (3), 287-306, 2006 | 377 | 2006 |
| ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach TJ Hou, K Xia, W Zhang, XJ Xu Journal of chemical information and computer sciences 44 (1), 266-275, 2004 | 317 | 2004 |
| 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 | 312 | 2018 |
| Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for … T Hou, R Yu Journal of medicinal chemistry 50 (6), 1177-1188, 2007 | 309 | 2007 |
| Janus structures of transition metal dichalcogenides as the heterojunction photocatalysts for water splitting Y Ji, M Yang, H Lin, T Hou, L Wang, Y Li, ST Lee The Journal of Physical Chemistry C 122 (5), 3123-3129, 2018 | 291 | 2018 |
| ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification T Hou, J Wang, W Zhang, X Xu Journal of chemical information and modeling 47 (1), 208-218, 2007 | 259 | 2007 |
| Recent development and application of virtual screening in drug discovery: an overview T Hou, X Xu Current pharmaceutical design 10 (9), 1011-1033, 2004 | 257 | 2004 |
| From machine learning to deep learning: Advances in scoring functions for protein–ligand docking C Shen, J Ding, Z Wang, D Cao, X Ding, T Hou Wiley Interdisciplinary Reviews: Computational Molecular Science 10 (1), e1429, 2020 | 253 | 2020 |
Huiyong SunProfessor (Associate) of Pharmaceutical Science, China Pharmaceutical UniversityVerified email at cpu.edu.cn
