1. Li, M. Y.; Du, L. P.; Wu, B.; Xia, L. Self-organizing molecular field analysis on α1a-adrenoceptor dihydropyridine antagonists. Bioorg. Med. Chem. 2003, 11, 3945-3951.
2. Li, M. Y.; Tsai, K. C.; Xia, L. Pharmacophore identification of α1A-adrenoceptor antagonists. Bioorg. Med. Chem. Lett. 2005, 15, 657-664.
3. Li, M. Y.; Fang, H.; Xia, L. Pharmacophore-based design, synthesis, biological evaluation, and 3D-QSAR studies of aryl-piperazines as α1-adrenoceptor antagonists. Bioorg. Med. Chem. Lett. 2005, 15, 3216-3219.
4. Li, M. Y.; Lu, J. F.; Xia, L. Receptor-based molecular modeling study on antagonist-bound human α1A, α1B and α1D-adrenoceptors. Acta Chim. Sinica 2005, 63, 1875-1883.
5. Li, M. Y.; Wang, B. H. Computational studies of H5N1 hemagglutinin binding with SA-α-2, 3-Gal and SA-α-2, 6-Gal. Biochem. Biophys. Res. Commun. 2006, 347, 662-668. (Top 10 Hottest Articles on Biochemical and Biophysical Research Communications on July – September 2006)
6. Li, M. Y.; Xia, L. Rational design, synthesis, biological evaluation, and structure-activity relationship studies of novel 1-indanone α1-adrenoceptor antagonists. Chem. Biol. Drug Des. 2007, 70, 461-464.
7. Li, M. Y.; Wang, B. H. Homology modeling and examination of the effect of the D92E mutation on the H5N1 nonstructural protein NS1 effector domain. J. Mol. Model. 2007, 13, 1237-1244.
8. Yang, Q.; Wang, Y. J.; Du, L. P.; Li, M. Y.*; You, Q. D. Strategies for atrial fibrillation therapy: focusing on IKur potassium channel. Expert Opin. Ther. Patents 2007, 17, 1443-1456.
9. Li, M. Y.; Huang, Y. J.; Tai, P. C.; Wang, B. H. Discovery of the first SecA inhibitors using structure-based virtual screening. Biochem. Biophys. Res. Commun. 2008, 368, 839-845.
10. Ni, N. T.; Chou, H. T.; Wang, J. F.; Li, M. Y.; Lu, C. D.; Tai, P. C.; Wang, B. H. Identification of boronic acids as antagonists of bacterial quorum sensing in Vibrio harveyi. Biochem. Biophys. Res. Commun. 2008, 369, 590-594.
11. Li, M. Y.*; Ni, N. T.; Wang, B. H.; Zhang, Y. Q. Modeling the excitation wavelengths (λex) of boronic acids. J. Mol. Model. 2008, 14, 441-449.
12. Yang, Q.; Du, L. P.; Wang, X. J.; Li, M. Y.*; You, Q. D. Modeling the binding modes of Kv1.5 potassium channel and blockers. J. Mol. Graph. Model. 2008, 27, 178-187.
13. Li, M. Y.; Ni, N. T.; Chou, H. T.; Lu, C. D.; Tai, P. C.; Wang, B. H. Structure-based discovery and experimental verification of novel Al-2 quorum sensing inhibitors against Vibrio harveyi. ChemMedChem 2008, 3, 1242-1249.
14. Tsai, K. C.; Wang, S. H.; Hsiao, N. W.; Li, M. Y.*; Wang, B. H. The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4. Bioorg. Med. Chem. Lett. 2008, 18, 3509-3512.
15. Li, M. Y.*; Fang, H.; Du, L. P.; Xia, L.; Wang, B. H. Computational studies of the binding site of α1A-adrenoceptor antagonists. J. Mol. Model. 2008, 14, 957-966.
16. Li, M. Y.; Lin, N.; Huang, Z.; Du, L. P.; Altier, C.; Fang, H.; Wang, B. H. Selecting aptamers for a glycoprotein through the incorporation of the boronic acid moiety. J. Am. Chem. Soc. 2008, 130, 12636-12638. (Highlighted by Faculty of 1000 Biology)
17. Yang, Q.; Du, L. P.; Wang, X. J.; Li, M. Y.*; You, Q. D. Pharmacophore Mapping for Kv1.5 Potassium Channel Blockers. QSAR Comb. Sci. 2009, 28, 59-71.
18. Li, M. Y.* The medicinal chemistry of ion channels and their relevance in drug discovery. Curr. Top. Med. Chem. 2009, 9, 321.
19. Du, L. P.; Li, M. Y.*; You, Q. D. The interactions between hERG potassium channel and blockers. Curr. Top. Med. Chem. 2009, 9, 330-338.
20. Yang, Q.; Wang, X. J.; Du, L. P.; Li, M. Y.*; You, Q. D. Drug discoveries towards Kv1.5 potassium channel. Curr. Top. Med. Chem. 2009, 9, 339-347.
21. Jin, S., Choudhary, G., Cheng, Y.F., Dai, C.F., Li, M.Y.* and Wang, B.H., Fluoride Protects Boronic Acids in Copper (I)-mediated Click Reaction, Chem. Commun., 2009, 5251-5253.
22. Cheng, Y.F., Li, M.Y.*, Wang, S.R., Peng, H.J., Reid, S., Ni, N.T., Fang, H., Xu, W.F. and Wang, B.H., Carbohydrate Biomarkers for Future Disease Detection and Treatment, Sci. China Chem. 2010, 53, 3-20.
23. Du, L.P., Ni, N.T., Li, M.Y.* and Wang, B.H., A Fluorescent Hydrogen Peroxide Probe Based on a ‘Clickable’ Coumarin Fluorophore, Tetrahedron Lett. 2010, 51, 1152-1154.
24. Tsai, K.C., Wang, S.H., Hsiao, N.W., Li, M.Y.*, and Wang, B.H., A Comparsion of Different Electrostatic Potentials on Prediction Accuracy using CoMFA and CoMSIA Studies, Eur. J. Med. Chem. 2010, 45, 1544-1551.
25. Wang, X.J., Yang, Q., Yin, D.L., Li, M.Y.* and You, Q.D., in silico Binding Characteristics between Human Histamine H1 Receptor and Antagonists, J. Mol. Model., 2010, 16, 1529-1537.
26. Du, L.P. and Li, M.Y. *, Modeling the Interactions Between α1-Adrenergic Receptors and Their Antagonists, Curr. Comput. Aid. Drug Des. 2010, 6, 165-178.
27. Sun, W., Du, L.P. and Li, M.Y.*, Aptamer-based Carbohydrate Recognition, Curr. Pharm. Des., 2010, 16, 2269-2278.
28. King-Keller, S., Li, M.Y., Smith, A., Zheng, S., Kaur, G., Yang, X., Wang, B.H. and Docampo, R. Chemical Validation of Phosphodiesterase C as a Chemotherapeutic Target in Trypanosoma cruzi, the Etiological Agent of Chagas' Disease, Antimicrob. Agents Chemother., 2010, 54, 3738-3745 (co-first author)
29. Yang, Q., Fedida, D., Xu, H., Wang, B., Du, L., Wang, X., Li, M.Y.* and You, Q.D. Structure-Based Virtual Screening and Electrophysiological Evaluation of New Chemotypes of Kv1.5 Channel Blockers, ChemMedChem, 2010, 5, 1353-1358.
30. Zhang, L., Tsai, K.C., Fang, H., Li, M.Y.* and Xu, W.F., How to Generate Reliable and Predictive CoMFA Models, Curr. Med. Chem., 2011, 18, 923-930.
31. Zhang, L., Zhu, H.W., Wang, Q., Fang, H., Xu, W.F. and Li, M.Y.*, Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1, J. Mol. Model. 2011, 17, 219-226.
32. Sun, W., Du, L.P. and Li, M.Y.*, Advances and perspectives in cell-specific aptamers, Curr. Pharm. Des., 2011, 17, 80-91.