Representative papers published by our team and clients:

  1. Hu, S., Using hapten cross-reactivity to screen heterologous competitive antigens for improving the sensitivity of ELISA. Food Chemistry 2020, 303, 125379.
  2. Gao, Y. et al. The status of and trends in the pharmacology of berberine: a bibliometric review. Chin Med 2020,157.
  3. Hu, S., Using molecular descriptors for assisted screening of heterologous competitive antigens to improve the sensitivity of ELISA for detection of enrofloxacin in raw milk. Journal of Dairy Science 2019, 102 (7), 6037-6046.
  4. Zhao, T., Stability towards the gastrointestinal simulated digestion and bioactivity of PAYCS and its digestive product PAY with cognitive improving properties. Food & Function 2019, 10 (5), 2439-2449.
  5. Zheng, X., Tunable Hydrophile-Lipophile Balance for Manipulating Structural Stability and Tumor Retention of Amphiphilic Nanoparticles. Advanced Materials 2019, 31 (35), e1901586.
  6. Wang, X., Identification of a small-molecule compound that inhibits homodimerization of oncogenic NAC1 protein and sensitizes cancer cells to anticancer agents. Journal of Biological Chemistry 2019, 294 (25), 10006-10017.
  7. Sun, L., Discovery of 1,3-diphenyl-1H-pyrazole derivatives containing rhodanine-3-alkanoic acid groups as potential PTP1B inhibitors. Bioorganic & Medicinal Chemistry Letters 2019, 29 (10), 1187-1193.
  8. Han, W., Supramolecular Engineering of Molecular Inhibitors in an Adaptive Cytotoxic Nanoparticle for Synergistic Cancer Therapy. ACS Applied Materials & Interfaces 2019, 12 (1), 1707-1720.
  9. Liu, M., Triazoles bind the C-terminal domain of SMO: Illustration by docking and molecular dynamics simulations the binding between SMO and triazoles. Life Sciences 2019, 217, 222-228.
  10. Liu, Y., Discovery of CCL18 antagonist blocking breast cancer metastasis. Clinical & Experimental Metastasis 2019, 36 (3), 243-255.
  11. Zhao, H., Mechanistic Insight Into the Interaction Between Helicobacter pylori Urease Subunit alpha and Its Molecular Chaperone Hsp60. Frontiers in Microbiology 2019, 10, 153.
  12. Xiu. LSA: a local-weighted structural alignment tool for pharmaceutical virtual screening. RSC Advances, 2019, 9, 3912-3917.
  13. Zheng S., Identifying Structure−Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism. J. Chem. Inf. Model., 2019, 59, 914−923
  14. Zheng S., QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Neural Network. Journal of Cheminformatics 2019 ;11:5.
  15. Wang, L., The S1-S2 linker determines the distinct pH sensitivity between ZmK2.1 and KAT1. Plant Journal 2016, 85 (5), 675-85.
  16. Li, H., Effect of Soy Sauce on Serum Uric Acid Levels in Hyperuricemic Rats and Identification of Flazin as a Potent Xanthine Oxidase Inhibitor. Journal of Agricultural and Food Chemistry 2016, 64 (23), 4725-34.
  17. Liu, M., cyp51A-based mechanism of azole resistance inAspergillus fumigatus: Illustration by a new 3D Structural Model ofAspergillus fumigatusCYP51A protein. Medical Mycology 2016, 54 (4), 400-408.
  18. Zhao, H., Cinnamaldehyde ameliorates LPS-induced cardiac dysfunction via TLR4-NOX4 pathway: The regulation of autophagy and ROS production. Journal of Molecular and Cellular Cardiology 2016, 101, 11-24.
  19. Wang, S, Afatinib reverses multidrug resistance in ovarian cancer via dually inhibiting ATP binding cassette subfamily B member 1. Oncotarget 2015, 6 (28), 26142-26160.
  20. Liu, Z., ASDB: A Resource for Probing Protein Functions with Small Molecules. Bioinformatics 2016.
  21. Yi, F., et al. (2016). In silico approach for anti-thrombosis drug discovery: p2y1r structure-based tcms screening. Frontiers in Pharmacology, 7.
  22. Fan Y, In silico profiling for secondary metabolites from Lepidium meyenii (maca)by the pharmacophore and ligand‑shape‑based joint approach, Chin Med (2016) 11:42
  23. Lei Q. In Silico Target Fishing and Pharmacological Profiling for the Isoquinolin Alkaloids of Macleaya cordata(Bo Luo Hui). CHINESE MEDICINE. (2015) 10:37. SCI
  24. Liu H., Mechanism of Selective Inhibition of Yohimbine and its Derivatives on Adrenoceptor α2 subtypes,Journal of Chemistry,2013, 783058(1):1-9
  25. Wang, S. Q.; Liu, S. T.; Zhao, B. X.; Yang, F. H.; Wang, Y. T.; Liang, Q. Y.; Sun, Y. B.; Liu, Y.; Song, Z. H.; Cai, Y.; Li, G. F., Afatinib Reverses Multidrug Resistance in Ovarian Cancer Via Dually Inhibiting ATP Binding Cassette Subfamily B Member 1. Oncotarget 2015, 6, 26142-26160.
  26. 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. J. Chem. Theory Comput. 2014, 10, 5057-5067.
  27. Fang J, Wu P, Yang R, Gao L, Li Chao, Wang D, Wu S, Liu AL, Du GH. Inhibition of acetylcholinesterase by two genistein derivatives: kinetic analysis, molecular docking and molecular dynamics simulation. Acta Pharmaceutica Sinica B. 2014, 4: 430–437
  28. Li C, Fang J, Lian W, Pang X, Liu AL, Du GH. In vitro anti-viral effects and 3D QSAR study of resveratrol derivatives as potent inhibitors of influenza H1N1 neuraminidase. Chemical Biology & Drug Design, 2015, 85(4):427-438.
  29. Gao L, Zhao G, Fang J, Yuan TY, Liu AL, Du GH. Discovery of the neuroprotective effects of alvespimycin by computational prioritisation of potential anti-parkinson agents. FEBS Journal, 2014, 281(4):1110-1122.
  30. Fang J, Yang R, Gao L, Zhou D, Yang S, Liu AL, Du GH. Predictions of BuChE Inhibitors Using Support Vector Machine (SVM) and Naive Bayesian Classification Techniques in Drug Discovery. J. Chem. Inf. Model. 2013, 53: 3009-3020.
  31. 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. 2014, 9, e94392.
  32. Ge, H.; Wang, Y.; Zhao, W.; Lin, W.; Yan, X.; Xu, J., Scaffold hopping of potential anti-tumor agents by WEGA: a shape-based approach. Med. Chem. Comm. 2014, 5, 737-741.
  33. Ge, H.; Liu, J.; Zhao, W.; Wang, Y.; He, Q.; Wu, R.; Li, D.; Xu, al., Mechanistic studies for tri-targeted inhibition of enzymes involved in cholesterol biosynthesis by green tea polyphenols. Org. Bio. Chem. 2014, 12, 4941-51.
  34. Yan, X.; Li, J.; Gu, Q.; Xu, J. gWEGA: GPU-Accelerated WEGA for Molecular Superposition and Shape Comparison. Comput. Chem. 2014, 35(15), 1122-1130.
  35. Liu, Z.; Zheng, M.; Yan, X.; Gu, Q. et al. ChemStable: a web server for rule-embedded naïve Bayesian learning approach to predict compound stability. 2014.
  36. Liu, J.; Liu, W.; Ge, H.; et al., Syntheses and characterization of non-bisphosphonate quinoline derivatives as new FPPS inhibitors. Biochim. Biophys. Acta 2014, 1840, 1051-1062.
  37. Shu, C.; Ge, H.; Song, M.; Chen, J.-h.; Zhou, H. et al., Discovery of Imigliptin, a Novel Selective DPP-4 Inhibitor for the Treatment of Type 2 Diabetes. ACS Med. Chem. Lett. 2014.
  38. 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. J. Chem. Inf. Model. 2013, 53, 2757-2764.
  39. Yan, X.; Li, J.; Liu, Z.; Zheng, M.; Ge, H.; Xu, J. Enhancing molecular shape comparison by weighted Gaussian functions. J. Chem. Inf. Model. 2013, 53(8), 1967-1978.
  40. 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.
  41. Guan, R.; Xu, X.; Chen, M.; Hu, H.; Ge, H.; et al., Advances in the studies of roles of Rho/Rho-kinase in diseases and the development of its inhibitors. Eur. J. Med. Chem. 2013, 70, 613-622.
  42. Chen, N. H.; Ge, H.; Xu, J.; Cao, Z. X.; Wu, R. B., Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamics study. Biochim. Biophys. Acta 2013, 1834, 1117-1124.
  43. Zhang, G. D.; Ge, H.; Gu, Q.; Xu, J., Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands. Science China-Chemistry 2013, 56, 1402-1412.
  44. 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. Mol. Divers. 2013, 17, 515-524.
  45. 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), 759-769.
  46. Huang, D., On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches. J. Chem. Inf. Model. 2012, 52, 1356-1366.
  47. Lu F, A structure-similarity-based software for the cardiovascular toxicity prediction of traditional chinese medicine. Bioinformation. 2012;8(2):110-3. Epub 2012 Jan 20.
  48. Zhao, W., Three-dimensional pharmacophore modeling of liver-X receptor agonists. J. Chem. Inf. Model. 2011, 51, 2147-2155.
  49. Liu, H., Molecular mechanism of action for reversible P2Y12 antagonists. Biophys. Chem. 2011, 155, 74-81.
  50. Fang, J., A new protocol for predicting novel GSK-3beta ATP competitive inhibitors. J. Chem. Inf. Model. 2011, 51, 1431-1438.
  51. Ge, H., Anti-influenza agents from Traditional Chinese Medicine. Nat. Prod. Rep. 2010, 27, 1758-1780.