| 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 | 801 | 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 | 642 | 2014 |
| 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 |
| 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 | 401 | 2015 |
| ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints S Tian, Y Li, J Wang, J Zhang, T Hou Molecular pharmaceutics 8 (3), 841-851, 2011 | 135 | 2011 |
| 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 | 118 | 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 | 118 | 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 | 110 | 2014 |
| Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches S Tian, J Wang, Y Li, X Xu, T Hou Molecular Pharmaceutics 9 (10), 2875-2886, 2012 | 106 | 2012 |
| 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 | 97 | 2014 |
| 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 |
| Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional … M Shen, S Tian, Y Li, Q Li, X Xu, J Wang, T Hou Journal of cheminformatics 4, 1-13, 2012 | 78 | 2012 |
| 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 |
| 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 |
| Small molecules selectively targeting sigma-1 receptor for the treatment of neurological diseases N Ye, W Qin, S Tian, Q Xu, EA Wold, J Zhou, XC Zhen Journal of medicinal chemistry 63 (24), 15187-15217, 2020 | 58 | 2020 |
| 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 |
| Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson’s Disease through Comparative Structure-Based Virtual Screening S Tian, X Wang, L Li, X Zhang, Y Li, F Zhu, T Hou, X Zhen Journal of chemical information and modeling 57 (6), 1474-1487, 2017 | 47 | 2017 |
| 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 |
| Modeling Compound–Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design S Tian, Y Li, D Li, X Xu, J Wang, Q Zhang, T Hou Journal of Chemical Information and Modeling 53 (7), 1787-1803, 2013 | 44 | 2013 |
| 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 |
