| 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 | 459 | 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 | 392 | 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 | 274 | 2018 |
| 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 | 110 | 2014 |
| Advances in the development of Rho-associated protein kinase (ROCK) inhibitors P Pan, M Shen, H Yu, Y Li, D Li, T Hou Drug discovery today 18 (23-24), 1323-1333, 2013 | 89 | 2013 |
| 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 | 87 | 2019 |
| Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations M Shen, S Zhou, Y Li, P Pan, L Zhang, T Hou Molecular BioSystems 9 (3), 361-374, 2013 | 81 | 2013 |
| 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 | 80 | 2015 |
| Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures S Tian, H Sun, Y Li, P Pan, D Li, T Hou Journal of chemical information and modeling 53 (10), 2743-2756, 2013 | 73 | 2013 |
| Discovery of Rho-kinase inhibitors by docking-based virtual screening M Shen, H Yu, Y Li, P Li, P Pan, S Zhou, L Zhang, S Li, SMY Lee, T Hou Molecular BioSystems 9 (6), 1511-1521, 2013 | 66 | 2013 |
| Constructing and validating high-performance MIEC-SVM models in virtual screening for kinases: a better way for actives discovery H Sun, P Pan, S Tian, L Xu, X Kong, Y Li, D Li, T Hou Scientific reports 6 (1), 24817, 2016 | 64 | 2016 |
| Boosting protein–ligand binding pose prediction and virtual screening based on residue–atom distance likelihood potential and graph transformer C Shen, X Zhang, Y Deng, J Gao, D Wang, L Xu, P Pan, T Hou, Y Kang Journal of Medicinal Chemistry 65 (15), 10691-10706, 2022 | 62 | 2022 |
| Farnesyltransferase and geranylgeranyltransferase I: structures, mechanism, inhibitors and molecular modeling M Shen, P Pan, Y Li, D Li, H Yu, T Hou Drug Discovery Today 20 (2), 267-276, 2015 | 62 | 2015 |
| Importance of protein flexibility in ranking inhibitor affinities: modeling the binding mechanisms of piperidine carboxamides as Type I1/2 ALK inhibitors X Kong, P Pan, D Li, S Tian, Y Li, T Hou Physical Chemistry Chemical Physics 17 (8), 6098-6113, 2015 | 50 | 2015 |
| Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches P Pan, Y Li, H Yu, H Sun, T Hou Journal of chemical information and modeling 53 (4), 997-1006, 2013 | 48 | 2013 |
| Combating Drug-Resistant Mutants of Anaplastic Lymphoma Kinase with Potent and Selective Type-I1/2 Inhibitors by Stabilizing Unique DFG-Shifted Loop … P Pan, H Yu, Q Liu, X Kong, H Chen, J Chen, Q Liu, D Li, Y Kang, H Sun, ... ACS Central Science 3 (11), 1208-1220, 2017 | 44 | 2017 |
| Pathway-dependent inhibition of paclitaxel hydroxylation by kinase inhibitors and assessment of drug–drug interaction potentials Y Wang, M Wang, H Qi, P Pan, T Hou, J Li, G He, H Zhang Drug Metabolism and Disposition 42 (4), 782-795, 2014 | 38 | 2014 |
| The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance Y Guan, H Sun, Y Li, P Pan, D Li, T Hou Antiviral research 103, 60-70, 2014 | 34 | 2014 |
| Structure-Based Drug Design and Identification of H2O-Soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in Cancer and Lethal … P Pan, J Chen, X Li, M Li, H Yu, JJ Zhao, J Ni, X Wang, H Sun, S Tian, ... Journal of medicinal chemistry 61 (19), 8613-8624, 2018 | 33 | 2018 |
| Discovery of a benzofuran derivative (MBPTA) as a novel ROCK inhibitor that protects against MPP+-induced oxidative stress and cell death in SH-SY5Y cells CM Chong, M Shen, ZY Zhou, P Pan, PM Hoi, S Li, W Liang, N Ai, ... Free Radical Biology and Medicine 74, 283-293, 2014 | 33 | 2014 |
