1 Hao Chen†,Ziyang Chen†,Zizhen Zhang†,Yali Li, Shushu Zhang, Fuqiang Jiang, Junkang Wei, Peng Ding, Huihao Zhou**, Qiong Gu*** ,Jun Xu*. Discovery of new LXRβ agonists as glioblastoma inhibitors.European Journal of Medicinal Chemistry DOI PDF
2 Yanfang Cheng, Zhiyong Yin, Fuqiang Jiang, Jun Xu,, Hao Chena, Qiong Gu.Two new lignans from the aerial parts of Saururus chinensis with cytotoxicity toward nasopharyngeal carcinoma.Fitoterapia DOI PDF
3 Pei Hu, Hui Cui, Jun Xua, Runlin Cai, Zhigang She,Qiong Gua.Diaporisoindole E inhibits RANKL-induced osteoclastogenesis via suppression of PI3K/AKT and MAPK signal pathways.Phytomedicine DOI PDF
4 Shimin Su, Yuyao Yang, Hanlin Gan, Shuangjia Zheng, Fenglong Gu, Chao Zhao*, and Jun Xu*.Predicting the Feasibility of Copper(I)-Catalyzed Alkyne–Azide Cycloaddition Reactions Using a Recurrent Neural Network with a Self-Attention Mechanism.Journal of Chemical Information and Modeling DOI PDF
5 Shengheng Yuan, Pei Hua, Chao Zhao, Huihao Zhou, Jiake Xu, Jun Xu*, and Qiong Gu*.Jatrophane Diterpenoids from Euphorbia esula as Inhibitors of RANKL-Induced Osteoclastogenesis.Journal of Natural Products DOI PDF
1 Zizhen Zhang †, Hao Chen †, Ziyang Chen, Peng Ding, Yingchen Ju, Qiong Gu, Jun Xu,Huihao Zhou* .Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay.European Journal of Medicinal Chemistry DOI PDF
2 Chanjuan Li#,[a], Hao Chen#[a], Xinying Chen[a], Yanwen Li[a], Pei Hua[a], Junkang Wei[a], Ching Song[b], Qiong Gu[a], Huihao Zhou[a], Jingxia Zhang*[a], and Jun Xu*[a] .Discovery of tissue selective liver X receptor agonists for the treatment of atherosclerosis without causing hepatic lipogenesis.European Journal of Medicinal Chemistry DOI PDF
3 Yanfang Cheng †, Zhiyong Yin †, Fuqiang Jiang †, Jun Xu†, Hao Chen†*,Qiong Gu.Two new lignans from the aerial parts of Saururus chinensis with cytotoxicity toward nasopharyngeal carcinoma DOI PDF
4 Siting Luo †, Yingchen Ju †, Jingwei Zhou , Qiong Gu , Jun Xu a, Huihao Zhou* .Crystal structure of CntK, the cofactor-independent histidine racemase in staphylopine-mediated metal acquisition of Staphylococcus aureus.International Journal of Biological Macromolecules DOI PDF
5 Peng Ding †, Ziyang Chen †, Hao Chen, Zizhen Zhang, Zhihong Liu, Xin Yan, Huihao Zhou, Qiong Gu, Chanjuan Li, Jun Xu*.Structurally Selective Mechanism of Liver X Receptor Ligand: In Silico and In Vitro Studies.Journal of Chemical Information and Modeling DOI PDF
6 Chao Zhao,Dan e Huang,Ruyue Li,Jiake Xu,Qiong Gu,Jun Xu.Discovery of new inhibitors against both NF-kappa B and osteoclastogenesis from in-house library with alpha, beta-unsaturated-enone fragment.Bioorganic Chemistry DOI PDF
7 Chang Wen † ,Xin Yan †, Qiong Gu †, Jiewen Du †, Di Wu 2, Yutong Lu 2, Huihao Zhou †* and Jun Xu †*,Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool. DOI PDF
8 Yan Daia†, Shaonan Liua†, Jun Xua, Chao Zhao, Qiong Gu*.Triterpenoids from Euphorbia pulcherrima with inhibitory effects on osteoclastogenesis.Fitoterapia DOI PDF
9 YuyingFang,HuihaoZhou,Qiong Gu*,Jun Xu*.Synthesis and evaluation of tetrahydroisoquinoline-benzimidazole hybrids as multifunctional agents for the treatment of Alzheimer's disease.European Journal of Medicinal Chemistry DOI PDF
10 WenbinZhong,MengyangXu,DaoguangYan,ORP4L Extracts and Presents PIP2 from Plasma Membrane for PLCβ3 Catalysis: Targeting It Eradicates Leukemia Stem Cells. DOI PDF
11 Pan Luo†⊥ Yanfang Cheng†⊥ Zhiyong Yin† Chanjuan Li† Jun Xu*†‡ and Qiong Gu*†‡.Monomeric and Dimeric Cytotoxic Guaianolide-Type Sesquiterpenoids from the Aerial Parts of Chrysanthemum indicum.JOURNAL OF NATURAL PRODUCTS DOI PDF
12 Shuangjia Zheng, Xin Yan, Yuedong Yang, Jun Xu.Identifying Structure−Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism.JOURNAL OF CHEMICAL INFORMATION AND MODELING DOI PDF
13 冯凯; 华沛; 顾琼; 何琳; 滕希峰; 曾令杰,大叶土蜜树化学成分及抗神经炎活性研究.天然产物研究与开发卷:31 期:2页:264-268 DOI PDF
14 江程; 顾琼; 徐峻.黄苞大戟的化学成分研究 DOI PDF
15 pan Luo, Zhi-Yong Yin, Zhe-Jun Sun, Hao Chen, Chan-Juan Li, Hui-Hao Zhou, Qiong Gu.Cembrane-type diterpenoids from Macaranga pustulata.Fitoterapia DOI PDF
16 Chao Zhao†∥ Dane Huang,†‡∥ Ruyue Li‡ Yida Xu† Shimin Su† Qiong Gu*† and Jun Xu*†§ Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach[J].Journal of Medicinal Chemistry, 2019 May 24 DOI PDF
17 Shuangjia Zheng †,Xin Yan †,Qiong Gu,Yuedong Yang,Yunfei Du,Yutong Lu and Jun Xu*, QBMG: quasi-biogenic molecule generator with deep recurrent neural network[J]. Journal of Cheminformatics, 2019 January 17 DOI PDF
1 Zhi-Yong Yin, Yan-Fang Cheng, Jun-Kang Wei, Xiang-Kun Luo, Pan Luo, Shao-Nan Liu, Jun Xu,Hao Chen*, Qiong Gu.Chemical constituents from Daphne tangutica and their cytotoxicity against nasopharyngeal carcinoma cells.Fitoterapia 130 (2018) 105–111 DOI PDF
2 Zhi-Yong Yin, Yan-Fang Cheng, Jun-Kang Wei, Xiang-Kun Luo, Pan Luo, Shao-Nan Liu, Jun Xu,Hao Chen, Qiong Gu.Chemical constituents from Daphne tangutica and their cytotoxicity against nasopharyngeal carcinoma cells.Fitoterapia 130 (2018) 105–111 DOI PDF
3 Xiaojie Huang, Junsong Guo, Qi Liu, Qiong Gu, Jun Xu and Huihao Zhou,Identification of an auxiliary druggable pocket in the DNA gyrase ATPase domain using fragment probes.MedChemComm DOI PDF
4 Hongao Zhang, Wei Liu, Zhihong Liu, Yingchen Ju, Mengyang Xu, Yue Zhang,Xinyu Wu, Qiong Gu,Zhong Wang and Jun Xu.Discovery of indoleamine 2,3-dioxygenase inhibitors using machine learning based virtual screening.Medchemcomm. 2018 Mar 1;9(6):937-945. doi: 10.1039/c7md00642j DOI PDF
5 Wenjuan Xia,Pan Luo,Pei Hua, Peng Ding, Chanjuan Li, Jun Xu, Huihao Zhou, and Qiong Gu,Discovery of a New Pterocarpan-Type Antineuroinflammatory Compound from Sophora tonkinensis through Suppression of the TLR4NFκBMAPK Signaling Pathway with PU.1 as a Potential Target.ACS Chem Neurosci. 2018 Sep 28. doi: 10.1021/acschemneuro.8b00243 DOI PDF
6 Fang Y†, Xia W†, Cheng B,Pei Hua, Huihao Zhou, Qiong Gu**, Jun Xu* et al. Design, synthesis, and biological evaluation of compounds with a new scaffold as anti-neuroinflammatory agents for the treatment of Alzheimer's disease[J]. European journal of medicinal chemistry, 2018, 149: 129-138. DOI PDF
7 Zhihong Liu †, Jiewen Du †, Xin Yan †, Jiali Zhong †, Lu Cui †, Jinyuan Lin †, Lizhu Zeng †, Peng Ding †, pin chen †, Xinxin Zhou, Huihao Zhou *, Qiong Gu *, and Jun Xu*, TCMAnalyzer: a Chemo- and Bioinformatics Web Service for Analyzing Traditional Chinese Medicine, J. Chem. Inf. Model., 2018 Feb 8 DOI PDF
8 Xiang-Kun Luo†, Jie Cai†, Zhi-Yong Yin†, Pan Luo†, Chan-Juan Li†, Hang Ma‡, Navindra P. Seeram‡ , Qiong Gu*† , and Jun Xu†, Fluvirosaones A and B, Two Indolizidine Alkaloids with a Pentacyclic Skeleton from Flueggea virosa, Org. Lett., 2018 Jan 24 DOI PDF
9 Miao Yu, Qiong Gu, and Jun Xu*, Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screening", Journal of Computer-Aided Molecular Design, 2018 Jan 6 DOI PDF
1 Peng Ding †, Xin Yan †, Zhihong Liu †, Jiewen Du †, Yuehua Xu, Huihao Zhou †, Qiong Gu †, Jun Xu †*, PTS: A Pharmaceutical Target Seeker, Database: The Journal of Biological Databases and Curation, 2017, 2017: bax095. Published online 2017 Dec 28 DOI PDF
2 Chanjuan Li †, Bao Cheng †, Sai Fang, Huihao Zhou, Qiong Gu *, Jun Xu *, Design, syntheses and lipid accumulation inhibitory activities of novel resveratrol mimics, European Journal of Medicinal Chemistry, Available online 7 November 2017, ISSN 0223-5234 DOI PDF
3 Yingchen Ju †, Zhihong Liu †, Zizhen Zhang †, Lijun Duan †, Qi Liu †, Qiong Gu †, Cheng Zhang, Jun Xu † & Huihao Zhou †, Membrane binding of the insertion sequence of Proteus vulgaris L-amino acid deaminase stabilizes protein structure and increases catalytic activity. Scientific Reports 7, Article number: 11121 (2017). DOI PDF
4 He Peng, Zhihong Liu, Xin Yan, Jian Ren & Jun Xu, A de novo substructure generation algorithm for identifying the privileged chemical fragments of liver X receptorβ agonists. Scientific Reports 7, Article number: 11121 (2017). DOI PDF
5 Jiali Zhong †, Zhihong Liu †, Xinxin Zhou * and Jun Xu *, Synergic Anti-Pruritus Mechanisms of Action for the Radix Sophorae Flavescentis and Fructus Cnidii Herbal Pair. Molecules 2017, 22(9), 1465. DOI PDF
6 Pan Luo †, Qian Yu †, Shao-Nan Liu, Wen-Juan Xia, Yu-Ying Fang, Lin-Kun An, Qiong Gu *, Jun Xu, Diterpenoids with diverse scaffolds from Vitex trifolia as potential topoisomerase I inhibitor. In Fitoterapia, Volume 120, 2017, Pages 108-116, ISSN 0367-326X. DOI PDF
7 Pan Luo †, Wenjuan Xia †, Susan L. Morris-Natschke ‡, Kuo-Hsiung Lee ‡§, Yu Zhao *‡, Qiong Gu *†, and Jun Xu †, Vitepyrroloids A−D, 2-Cyanopyrrole-Containing Labdane Diterpenoid Alkaloids from the Leaves of Vitex trifolia. J. Nat. Prod., 2017, 80 (5), pp 1679–1683. DOI PDF
8 Canrong Zhong , Mengyang Xu , Yan Wang, Jun Xu* , Yan Yuan*, An APE1 inhibitor reveals critical roles of the redox function of APE1 in KSHV replication and pathogenic phenotypes. PLoS Pathog, 2017 DOI PDF
9 Jie Cai, Chanjuan Li, Zhihong Liu, Jiewen Du, Jiming Ye, Qiong Gu, Jun Xu*. Predicting DPP-IV inhibitors with machine learning approaches. Journal of Computer-Aided Molecular Design, 2017: 1-10. DOI PDF
10 Yongsheng Lin†#, Qian Wang‡#, Qiong Gu*† , Hongao Zhang†, Cheng Jiang†, Jiayuan Hu‡, Yan Wang§, Yuan Yan*‡⊥, and Jun Xu*†. Semisynthesis of (−)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein–Barr Virus Lytic Replication. J. Nat. Prod., 2017, 80 (1), pp 53–60 DOI PDF
1 Jiewen Du, Xin Yan, Zhihong Liu, Lu Cui, Peng Ding, Xiaoqing Tan, Xiuming Li, Huihao Zhou, Qiong Gu* and Jun Xu*, cBinderDB: a covalent binding agent database, Bioinformatics, 2016 DOI PDF
2 Xiangkun Luo, Chanjuan Li, Pan Luo, Xin Lin, Hang Ma, Navindra P. Seeram, Ching Song, Jun Xu* , and Qiong Gu*, Pterosin Sesquiterpenoids from Pteris cretica as Hypolipidemic Agents via Activating Liver X Receptors, J. Nat. Prod., 2016, 79 (12), 3014–3021 DOI PDF
3 Shao-Nan Liu, Dane Huang, Susan L. Morris-Natschke, Hang Ma, Zhi-hong Liu, Navindra P. Seeram, Jun Xu, Kuo-Hsiung Lee, and Qiong Gu*. (2016). Euphomilones A and B, ent-Rosane Diterpenoids with 7/5/6 and 5/7/6 Skeletons from Euphorbia milii. Organic Letters, 18(23), 6132-6135. DOI PDF
4 Cheng Jiang, Pan Luo, Yu Zhao, Jialing Hong, Susan L. Morris-Natschke, Jun Xu, Chin-Ho Chen, Kuo-Hsiung Lee*, and Qiong Gu*. (2016). Carolignans from the aerial parts of Euphorbia sikkimensis and their anti-HIV activity. Journal of natural products, 79(3), 578-583. DOI PDF
5 Yingchen Ju, Shuilong Tong, Yongxiang Gao, Wei Zhao, Qi Liu, Qiong Gu, Jun Xu, Liwen Niub*, Maikun Tengb*, Huihao Zhoua*. (2016). Crystal structure of a membrane-bound L-amino acid deaminase from Proteus vulgaris. Journal of Structural Biology, 195(3), 306-315. DOI PDF
6 Liu, Z.; Ding, P.; Yan, X.; Zheng, M.; Zhou, H.; Xu, Y.; Du, Y.; Gu, Q.; Xu, J., ASDB: a resource for probing protein functions with small molecules. Bioinformatics 2016 DOI PDF
7 Wang, L.; Chen, L.; Yu, M.; Xu, L. H.; Cheng, B.; Lin, Y. S.; Gu, Q.; He, X. H.; Xu, J., Discovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays. Sci. Rep. 2016, 6 DOI PDF
1 Gongrui Guo, Yongxiang Gao, Zhongliang Zhu, Debiao Zhao, Zhihong Liu, Huihao Zhou*, Liwen Niu*, Maikun Teng*. (2015). Structural and biochemical insights into the DNA-binding mode of MjSpt4p: Spt5 complex at the exit tunnel of RNAPII. Journal of structural biology, 192(3), 418-425. DOI PDF
2 Li, L.; Le, X.; Wang, L.; Gu, Q.; Zhou, H. H.; Xu, J., Discovering new DNA gyrase inhibitors using machine learning approaches. Rsc Adv 2015, 5:105600-105608 DOI PDF
3 Yan, X.; Liao, C.; Liu, Z.; Hagler, A. T.; Gu, Q.; Xu, J., Chemical Structure Similarity Search for Ligand-Based Virtual Screening: Methods and Computational Resources. Curr Drug Targets 2015. DOI PDF
4 Cui, L.; Wang, Y.; Liu, Z.; Chen, H.; Wang, H.; Zhou, X.; Xu, J., Discovering New Acetylcholinesterase Inhibitors by Mining the Buzhongyiqi Decoction Recipe Data. J Chem Inf Model 2015, 55, 2455-2463. DOI PDF
5 Qianzhi Ding, Chanjuan Li,Ling Wang,Yali Li, Huihao Zhou,Qiong GuandJun Xu,Identifying farnesoid X receptor agonists by naïve Bayesian and recursive partitioning approaches . Med. Chem. Commun.2015,6, 1393-1403 DOI PDF
6 Xiu Le,Qiong Gu and Jun Xu., Identifying MurI uncompetitive inhibitors by correlating decomposed binding energies with bioactivity . RSC Adv.2015,5, 40536-40545 DOI PDF
7 Wu, T.; Wang, Q.; Jiang, C.; Morris-Natschke, S. L.; Cui, H.; Wang, Y.; Yan, Y.; Xu, J.; Lee, K. H.; Gu, Q., Neo-clerodane diterpenoids from Scutellaria barbata with activity against Epstein-Barr virus lytic replication. Journal of Natural Products 2015, 78, 500-509 DOI PDF
8 Li, Y.; Wang, L.; Liu, Z.; Li, C.; Xu, J.; Gu, Q.; Xu, J., Predicting selective liver X receptor beta agonists using multiple machine learning methods. Mol Biosyst 2015, 11, 1241-1250 DOI PDF
9 Sai Fang, L. C., Miao Yu, Bao Cheng, Yongsheng Lin, Susan L. Morris-Natschke, Kuo-Hsiung Lee, Qiong Gu and Jun Xu, Synthesis, Antitumor Activity, and Mechanism of Action of 6-Acrylic Phenethyl Ester-2-pyranone Derivatives. Organic & biomolecular chemistry 2015 DOI PDF
10 Yan X, D. P., Liu Z H, Wang, L., Liao C, Gu, Q. and Xu, J, Big data in drug design. Chin Sci Bull 2015, 60, 558-565 DOI PDF
1 Wang, L.; Le, X.; Li, L.; Ju, Y.; Lin, Z.; Gu, Q.; Xu, J., Discovering New Agents Active against Methicillin-Resistant Staphylococcus aureus with Ligand-Based Approaches. Journal of chemical information and modeling 2017, 54, (11), 3186-97. DOI PDF
2 Li, C.; Ge, H.; Cui, L.; Li, Y.; Cheng, B.; Zhang, G.; Zhang, Z.; Qi, H.; Ruan, Y.; Gu, Q.; Xu, J., Molecular mechanism of action of K(D)PT as an IL-1RI antagonist for the treatment of rhinitis. RSC Adv. 2017, 4, 48741-48749 DOI PDF
3 Wang, Y.; Ge, H.; Li, Y.; Xie, Y.; He, Y.; Xu, M.; Gu, Q.; Xu, J., Predicting dual-targeting anti-influenza agents using multi-models. Molecular Diversity 2017. DOI PDF
4 Chen, L.; Wang, L.; Gu, Q.; Xu, J., An in silico protocol for identifying mTOR inhibitors from natural products. Molecular Diversity 2017, 18, (4), 841-52 DOI PDF
5 Liu, Z.; Zhou, J.; Wu, R.; Xu, J., Mechanism of Assembling Isoprenoid Building Blocks 1. Elucidation of the Structural Motifs for Substrate Binding in Geranyl Pyrophosphate Synthase. Journal of Chemical Theory and Computation 2017, 10, (11), 5057-5067. DOI PDF
6 Zheng, M.; Liu, Z.; Yan, X.; Ding, Q.; Gu, Q.; Xu, J., LBVS: an online platform for ligand-based virtual screening using publicly accessible databases. Molecular Diversity 2017, 18, (4), 829-40. DOI PDF
7 Shu, C.; Ge, H.; Song, M.; Chen, J. H.; Zhou, H.; Qi, Q.; Wang, F.; Ma, X.; Yang, X.; Zhang, G.; Ding, Y.; Zhou, D.; Peng, P.; Shih, C. K.; Xu, J.; Wu, F., Discovery of Imigliptin, a Novel Selective DPP-4 Inhibitor for the Treatment of Type 2 Diabetes. ACS medicinal chemistry letters 2017, 5, (8), 921-6. DOI PDF
8 Zhou, J.; Xie, H.; Liu, Z.; Luo, H. B.; Wu, R., Structure-Function Analysis of the Conserved Tyrosine and Diverse pi-Stacking among Class I Histone Deacetylases: A QM (DFT)/MM MD Study. Journal of Chemical Information and Modeling 2017, 54, (11), 3162-71. DOI PDF
9 Ge, H.; Liu, J. G.; Zhao, W. X.; Wang, Y.; He, Q. Q.; Wu, R. B.; Li, D.; Xu, J., Mechanistic studies for tri-targeted inhibition of enzymes involved in cholesterol biosynthesis by green tea polyphenols. Organic & biomolecular chemistry 2017, 12, (27), 4941-4951 DOI PDF
10 Ge, H.; Wang, Y.; Zhao, W. X.; Lin, W.; Yan, X.; Xu, J., Scaffold hopping of potential anti-tumor agents by WEGA: a shape-based approach. Medchemcomm 2017, 5, (6), 737-741 DOI PDF
11 Cui, H.; Xu, B.; Wu, T.; Xu, J.; Yuan, Y.; Gu, Q., Potential antiviral lignans from the roots of Saururus chinensis with activity against Epstein-Barr virus lytic replication. Journal of Natural Products 2017, 77, (1), 100-10. DOI PDF
12 Ge, H.; Liu, G.; Xiang, Y. F.; Wang, Y.; Guo, C. W.; Chen, N. H.; Zhang, Y. J.; Wang, Y. F.; Kitazato, K.; Xu, J., The mechanism of poly-galloyl-glucoses preventing Influenza A virus entry into host cells. PloS one 2017, 9, (4), e94392. DOI PDF
13 Liu, Z.; Zheng, M.; Yan, X.; Gu, Q.; Gasteiger, J.; Tijhuis, J.; Maas, P.; Li, J.; Xu, J., ChemStable: a web server for rule-embedded naive Bayesian learning approach to predict compound stability. Journal of Computer-aided Molecular Design 2017, 28, (9), 941-50. DOI PDF
14 Wang, L.; Chen, L.; Liu, Z.; Zheng, M.; Gu, Q.; Xu, J., Predicting mTOR inhibitors with a classifier using recursive partitioning and Naive Bayesian approaches. PloS one 2017, 9, (5), e95221. DOI PDF
15 Wu, T. Z.; Cui, H.; Cheng, B.; Fang, S.; Xu, J.; Gu, Q., Chemical constituents from the roots of Elephantopus scaber L. Biochem Syst Ecol 2017, 54, 65-67. DOI PDF
16 Xu, B.; Wang, L.; Gonzalez-Molleda, L.; Wang, Y.; Xu, J.; Yuan, Y., Antiviral activity of (+)-rutamarin against Kaposi's sarcoma-associated herpesvirus by inhibition of the catalytic activity of human topoisomerase II. Antimicrobial agents and chemotherapy 2017, 58, (1), 563-73. DOI PDF
17 Yan, X.; Li, J.; Gu, Q.; Xu, J., gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison. Journal of Computational Chemistry 2017, 35, (15), 1122-30. DOI PDF
18 Zhang, W.; Wang, L.; Zhang, L.; Chen, W.; Chen, X.; Xie, M.; Yan, G.; Hu, X.; Xu, J.; Zhang, J., Synthesis and biological evaluation of steroidal derivatives as selective inhibitors of AKR1B10. Steroids 2017, 86, 39-44. DOI PDF
19 Cao, Y.; Wang, L.; Lin, Z.; Liang, F.; Pei, Z.; Xu, J.; Gu, Q., Dehydroabietylamine derivatives as multifunctional agents for the treatment of Alzheimer's disease. Medchemcomm 2017, 5, (11), 1736-1743. DOI PDF
20 Chen, N. H.; Zhou, J. W.; Li, J. B.; Xu, J.; Wu, R. B., Concerted Cyclization of Lanosterol C-Ring and D-Ring Under Human Oxidosqualene Cyclase Catalysis: An ab Initio QM/MM MD Study. Journal Of Chemical Theory And Computation 2017, 10, (3), 1109-1120 DOI PDF
1 Cao, Y. Y.; Wang, L.; Ge, H.; Lu, X. L.; Pei, Z.; Gu, Q.; Xu, J., Salvianolic acid A, a polyphenolic derivative from Salvia miltiorrhiza bunge, as a multifunctional agent for the treatment of Alzheimer's disease. Molecular Diversity 2013, 17, (3), 515-24. DOI PDF
2 Dong, Y. N.; Wang, L.; Gu, Q.; Chen, H.; Liu, X.; Song, Y.; Chen, W.; Hagler, A. T.; Zhang, H.; Xu, J., Optimizing lactose hydrolysis by computer-guided modification of the catalytic site of a wild-type enzyme. Molecular Diversity 2013, 17, (2), 371-82. DOI PDF
3 Ge, H.; Wang, Y.; Li, C.; Chen, N.; Xie, Y.; Xu, M.; He, Y.; Gu, X.; Wu, R.; Gu, Q.; Zeng, L.; Xu, J., Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computing. Journal of Chemical Information and Modeling 2013, 53, (10), 2757-64. DOI PDF
4 Gu, Q.; Chen, Y. Y.; Cui, H.; Huang, D. N.; Zhou, J. W.; Wu, T. Z.; Chen, Y. P.; Shi, L. N.; Xu, J., Chrysanolide A, an unprecedented sesquiterpenoid trimer from the flowers of Chrysanthemum indicum L. Rsc Adv 2013, 3, (26), 10168-10172. DOI PDF
5 Gu, Q.; Yan, X.; Xu, J., Drug Discovery Inspired by Mother Nature: Seeking Natural Biochemotypes and the Natural Assembly Rules of the Biochemome. J Pharm Pharm Sci 2013, 16, (2), 331-341 DOI PDF
6 Wang, L.; Gu, Q.; Zheng, X.; Ye, J.; Liu, Z.; Li, J.; Hu, X.; Hagler, A.; Xu, J., Discovery of new selective human aldose reductase inhibitors through virtual screening multiple binding pocket conformations. Journal of Chemical Information and Modeling 2013, 53, (9), 2409-22. DOI PDF
7 Xu, J.; Gu, Q.; Liu, H. B.; Zhou, J. J.; Bu, X. Z.; Huang, Z. S.; Lu, G.; Li, D.; Wei, D. Q.; Wang, L.; Gu, L. Q., Chemomics and drug innovation. Sci China Chem 2013, 56, (1), 71-85. DOI PDF
8 Yan, X.; Li, J.; Liu, Z.; Zheng, M.; Ge, H.; Xu, J., Enhancing molecular shape comparison by weighted Gaussian functions. Journal of Chemical Information and Modeling 2013, 53, (8), 1967-78. DOI PDF
9 Zhang, G. D.; Ge, H.; Gu, Q.; Xu, J., Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands. Sci China Chem 2013, 56, (10), 1402-1412. DOI PDF
1 Huang, D.; Gu, Q.; Ge, H.; Ye, J.; Salam, N. K.; Hagler, A.; Chen, H.; Xu, J., On the value of homology models for virtual screening: discovering hCXCR3 antagonists by pharmacophore-based and structure-based approaches. Journal of Chemical Information and Modeling 2012, 52, (5), 1356-66. DOI PDF
2 Lu, F.; Gu, Q.; Wu, R.; Xu, J., A structure-similarity-based software for the cardiovascular toxicity prediction of traditional chinese medicine. Bioinformation 2012, 8, (2), 110-3 DOI PDF
3 Wu, R.; Gong, W.; Liu, T.; Zhang, Y.; Cao, Z., QM/MM molecular dynamics study of purine-specific nucleoside hydrolase. The Journal of Physical Chemistry. B 2012, 116, (6), 1984-91. DOI PDF
4 Xu, J.; Xu, J.; Chen, H., Interpreting the structural mechanism of action for MT7 and human muscarinic acetylcholine receptor 1 complex by modeling protein-protein interaction. Journal of biomolecular structure & dynamics 2012, 30, (1), 30-44. DOI PDF
5 Yan, X.; Gu, Q.; Lu, F.; Li, J.; Xu, J., GSA: a GPU-accelerated structure similarity algorithm and its application in progressive virtual screening. Molecular Diversity 2012, 16, (4), 759-69. DOI PDF
6 Zeng, X. Y.; Zhou, X.; Xu, J.; Chan, S. M.; Xue, C. L.; Molero, J. C.; Ye, J. M., Screening for the efficacy on lipid accumulation in 3T3-L1 cells is an effective tool for the identification of new anti-diabetic compounds. Biochemical pharmacology 2012, 84, (6), 830-7. DOI PDF
1 Fang, J.; Huang, D.; Zhao, W.; Ge, H.; Luo, H. B.; Xu, J., A new protocol for predicting novel GSK-3beta ATP competitive inhibitors. Journal of Chemical Information and Modeling 2011, 51, (6), 1431-8. DOI PDF
2 Hou, J.; Xu, J.; Liu, M.; Zhao, R.; Luo, H. B.; Ke, H., Structural asymmetry of phosphodiesterase-9, potential protonation of a glutamic acid, and role of the invariant glutamine. PloS one 2011, 6, (3), e18092. DOI PDF
3 Liu, H.; Ge, H.; Peng, Y.; Xiao, P.; Xu, J., Molecular mechanism of action for reversible P2Y12 antagonists. Biophysical Chemistry 2011, 155, (2-3), 74-81. DOI PDF
4 Yan, A.; Wang, L.; Xu, S.; Xu, J., Aurora-A kinase inhibitor scaffolds and binding modes. Drug Discovery Today 2011, 16, (5-6), 260-9. DOI PDF
5 Zhao, W.; Gu, Q.; Wang, L.; Ge, H.; Li, J.; Xu, J., Three-dimensional pharmacophore modeling of liver-X receptor agonists. Journal of Chemical Information and Modeling 2011, 51, (9), 2147-55. DOI PDF
1 Ge, H.; Wang, Y. F.; Xu, J.; Gu, Q.; Liu, H. B.; Xiao, P. G.; Zhou, J. J.; Liu, Y. H.; Yang, Z. R.; Su, H., Anti-influenza agents from Traditional Chinese Medicine. Nat Prod Rep 2010, 27, (12), 1758-1780 DOI PDF
2 Ding, X.; Jiang, L.; Ke, C.; Yang, Z.; Lei, C.; Cao, K.; Xu, J.; Xu, L.; Yang, X.; Zhang, Y.; Huang, P.; Huang, W.; Zhu, X.; He, Z.; Liu, L.; Li, J.; Yuan, J.; Wu, J.; Tang, X.; Li, M., Amino acid sequence analysis and identification of mutations under positive selection in hemagglutinin of 2009 influenza A (H1N1) isolates. Virus Genes 2010, 41, (3), 329-40. DOI PDF
3 Gu, Q.; Xu, J.; Gu, L., Selecting diversified compounds to build a tangible library for biological and biochemical assays. Molecules 2010, 15, (7), 5031-44. DOI PDF
4 Liu, H. B.; Cui, W.; Xu, J.; Peng, Y.; Zhou, J. J.; Xiao, P. G., Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor. Acta Phys-Chim Sin 2010, 26, (9), 2549-2556. DOI PDF
5 Liu, H. B.; Xu, J.; Peng, Y.; Zhou, J. J.; Xiao, P. G., Targets of Danshen's Active Components for Activating Blood Circulation Activities. Acta Phys-Chim Sin 2010, 26, (1), 199-205. DOI PDF