| Halogen bond: its role beyond drug–target binding affinity for drug discovery and development Z Xu, Z Yang, Y Liu, Y Lu, K Chen, W Zhu Journal of chemical information and modeling 54 (1), 69-78, 2014 | 408 | 2014 |
| Nelfinavir was predicted to be a potential inhibitor of 2019-nCov main protease by an integrative approach combining homology modelling, molecular docking and binding free … Z Xu, C Peng, Y Shi, Z Zhu, K Mu, X Wang, W Zhu BioRxiv, 2020.01. 27.921627, 2020 | 331 | 2020 |
| Halogen bonding for rational drug design and new drug discovery Y Lu, Y Liu, Z Xu, H Li, H Liu, W Zhu Expert opinion on drug discovery 7 (5), 375-383, 2012 | 326 | 2012 |
| SARS-CoV-2 Omicron RBD shows weaker binding affinity than the currently dominant Delta variant to human ACE2 L Wu, L Zhou, M Mo, T Liu, C Wu, C Gong, K Lu, L Gong, W Zhu, Z Xu Signal transduction and targeted therapy 7 (1), 8, 2022 | 240 | 2022 |
| Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors Z Xu, Z Liu, T Chen, TT Chen, Z Wang, G Tian, J Shi, X Wang, Y Lu, X Yan, ... Journal of medicinal chemistry 54 (15), 5607-5611, 2011 | 139 | 2011 |
| Substitution effect of the trifluoromethyl group on the bioactivity in medicinal chemistry: Statistical analysis and energy calculations A Abula, Z Xu, Z Zhu, C Peng, Z Chen, W Zhu, HA Aisa Journal of Chemical Information and Modeling 60 (12), 6242-6250, 2020 | 110 | 2020 |
| C− X··· H contacts in biomolecular systems: How they contribute to protein− ligand binding affinity Y Lu, Y Wang, Z Xu, X Yan, X Luo, H Jiang, W Zhu The Journal of Physical Chemistry B 113 (37), 12615-12621, 2009 | 105 | 2009 |
| Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19 H Xu, S Li, J Liu, J Cheng, L Kang, W Li, Y Zhong, C Wei, L Fu, J Qi, ... Proceedings of the National Academy of Sciences 120 (18), e2301775120, 2023 | 89 | 2023 |
| Parallelization of molecular docking: a review D Dong, Z Xu, W Zhong, S Peng Current Topics in Medicinal Chemistry 18 (12), 1015-1028, 2018 | 86 | 2018 |
| Computational insights into the conformational accessibility and binding strength of SARS-CoV-2 spike protein to human angiotensin-converting enzyme 2 C Peng, Z Zhu, Y Shi, X Wang, K Mu, Y Yang, X Zhang, Z Xu, W Zhu The journal of physical chemistry letters 11 (24), 10482-10488, 2020 | 85* | 2020 |
| D3Targets-2019-nCoV: a webserver for predicting drug targets and for multi-target and multi-site based virtual screening against COVID-19 Y Shi, X Zhang, K Mu, C Peng, Z Zhu, X Wang, Y Yang, Z Xu, W Zhu Acta Pharmaceutica Sinica B 10 (7), 1239-1248, 2020 | 82 | 2020 |
| Important role of SUMOylation of Spliceosome factors in prostate cancer cells D Wen, Z Xu, L Xia, X Liu, Y Tu, H Lei, W Wang, T Wang, L Song, C Ma, ... Journal of proteome research 13 (8), 3571-3582, 2014 | 79 | 2014 |
| D3Pockets: a method and web server for systematic analysis of protein pocket dynamics Z Chen, X Zhang, C Peng, J Wang, Z Xu, K Chen, J Shi, W Zhu Journal of chemical information and modeling 59 (8), 3353-3358, 2019 | 75 | 2019 |
| Transgelin-2 as a therapeutic target for asthmatic pulmonary resistance LM Yin, YD Xu, LL Peng, TT Duan, JY Liu, Z Xu, WQ Wang, N Guan, ... Science translational medicine 10 (427), eaam8604, 2018 | 73 | 2018 |
| Bavachinin, as a novel natural pan-PPAR agonist, exhibits unique synergistic effects with synthetic PPAR-γ and PPAR-α agonists on carbohydrate and lipid metabolism in db/db and … L Feng, H Luo, Z Xu, Z Yang, G Du, Y Zhang, L Yu, K Hu, W Zhu, Q Tong, ... Diabetologia 59, 1276-1286, 2016 | 70 | 2016 |
| Pterostilbene induces apoptosis and cell cycle arrest in diffuse large B-cell lymphoma cells Y Kong, G Chen, Z Xu, G Yang, B Li, X Wu, W Xiao, B Xie, L Hu, X Sun, ... Scientific reports 6 (1), 37417, 2016 | 68 | 2016 |
| Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics J Wang, Q Shao, Z Xu, Y Liu, Z Yang, BP Cossins, H Jiang, K Chen, J Shi, ... The Journal of Physical Chemistry B 118 (1), 134-143, 2014 | 68 | 2014 |
| Force fields and scoring functions for carbohydrate simulation X Xiong, Z Chen, BP Cossins, Z Xu, Q Shao, K Ding, W Zhu, J Shi Carbohydrate research 401, 73-81, 2015 | 65 | 2015 |
| MultiDTI: drug–target interaction prediction based on multi-modal representation learning to bridge the gap between new chemical entities and known heterogeneous network D Zhou, Z Xu, WT Li, X Xie, S Peng Bioinformatics 37 (23), 4485-4492, 2021 | 63 | 2021 |
| Structural basis for the Mg2+ recognition and regulation of the CorC Mg2+ transporter Y Huang, F Jin, Y Funato, Z Xu, W Zhu, J Wang, M Sun, Y Zhao, Y Yu, ... Science advances 7 (7), eabe6140, 2021 | 58 | 2021 |
Jiye ShiEli Lilly and CompanyEmail verificata su lilly.com