Leming Shi's Publication List
(60+ papers and book chapters)

  1. Shi, L.M., W. Tong, R. Perkins, et al., QSAR models for multiple estrogenic endpoints using Comparative Molecular Field Analysis (CoMFA). Manuscript in preparation for Environmental Health Persperctives, 1998
  2. Shi, L.M., W. Tong, R. Perkins, et al., Classification and clustering methods for the identification of estrogenic compounds. Manuscript in preparation for Journal of Chemical Information and Computer Sciences, 1998
  3. Perkins, R., J. Anson, R. Blair, W. Branham, Y. Chen, S. Dial, H. Fang, B. Hass, M. Jackson, M. Lu, J. Meehan, C. Moland, R. Nossaman, L.M. Shi, W. Tong, W. Welsh, and D. Sheehan. The Estrogen Knowledge Base: prototype Toxicological Knowledge Base and predictive models for endocrine disrupting compounds, Society of Environmental Toxicology and Chemistry, Book chapter, in press (1998).
  4. Shi, L. M., Y. Fan, T. G. Myers, K. D. Paull, and J. N. Weinstein. Data mining and visualization of the large activity database generated by the National Cancer Institute anticancer drug discovery program.  Manuscript submitted to Journal of Chemical Information and Computer Sciences.
  5. Fan, Y., L. M. Shi, T. G. Myers, and J. N. Weinstein. Quantitative structure-activity relationships and pharmacophore of camptothecin analogs, Manuscript in preparation for J. Comput.-aided Molecular Design.
  6. Shi, L. M., Y. Fan, T. G. Myers, K. D. Paull, and J. N. Weinstein. Mining the anticancer activity database generated by the NCI anticancer drug discovery program using statistical and artificial intelligence techniques, Mathematical Modelling and Scientific Computing, Vol. 9, October, 1998, in press.
  7. Fan, Y., Y. Pommier, K. W. Kohn, L. M. Shi, and J. N. Weinstein. Molecular modeling studies of the DNA - topoisomerase I ternary cleavable complex with camptothecin, Journal of Medicinal Chemistry, 41(13):2216-2226 (1998).
  8. Shi, L. M., Y. Fan, T. G. Myers, K. D. Paull, S. H. Friend, and J. N. Weinstein. Mining the NCI anticancer drug discovery database: genetic function approximation for the QSAR study of anticancer ellipticine analogs, Journal of Chemical Information and Computer Sciences, 38(2):189-199 (1998).
  9. Shi, L. M., T. G. Myers, Y. Fan, P. M. O'Conner, K. D. Paull, S. H. Friend, and J. N. Weinstein. Mining the NCI anticancer drug discovery database: cluster analysis of ellipticine analogs with p53-inverse and CNS-selective patterns of activity, Molecular Pharmacology, 52(2):241-251 (1998).
  10. Shi, L. M., Y. Fan, T. G. Myers, and J. N. Weinstein. Genetic function approximation in the molecular pharmacology of cancer, Proceedings of the 1997 International Conference on Neural Networks (ICNN'97), Vol. 4, 2490-2493, IEEE, Houston, Texas, 1997. ISBN: 0-7803-4122-8
  11. Klopman, G., L. M. Shi, and A. Ramu. Quantitative structure-activity relationships study of multidrug resistance reversal agents. Molecular Pharmacology, 52(2):323-334 (1997).
  12. Li, Z., F. Hu, B. Liang, H. She, M. Li, and L. Shi. Neural network in QSAR studies: estimation and prediction of biological activity for N,N-dimethyl-2-bromo (substituted phenyl) ethylamine derivatives. J. Med. Chem. of China (Zhongguo Yaowu Huaxue Zazhi) 6(1):38-42 (1996).
  13. Li, Z., F. Hu, B. Liang, H. Yu, L. Shi, M. Li, and M. Sakai. Neural networks in QSAR studies: estimation and prediction of biological activity for N-(substituted phenoxyethyl)cyclopropylamines. Acta Pharm. Sinica (Yaoxue Xuebao) 31(1):38-42 (1996).
  14. Li, Z., S. Liu, L. Shi, Z. Pan, M. Lou, M. Li, and B. Yu. Artificial neural networks (ANN) as applied to quantitative spectroscopic analysis. J. Appl. Sci. (Yingyong Kexue Xuebao) 13(2):179-83 (1995).
  15. .Fei, W., B. Liang, L. Shi, D. An, and Z. Li. Effective processing of structural information for organic compounds using computer - expression and recognition of molecular skeletons. J. Hunan Univ. (Hunan Daxue Xuebao) 22(6):46-52 (1995).
  16. Xia, S.-Q., P.-L. Xu, J.-H. Sun, Z.-X. Pan, M.-S. Zhang, and L.-M. Shi. Determination of six aromatic compounds by using target factor analysis-UV spectrometry. Fresenius' J. Anal. Chem. 351(2-3):325-7 (1995).
  17. Shi, L. M. Chapter XVI: Knowledge-based systems in chemical engineering, in Chinese translation of T.E. Quantrille & Y.A. Liu's book: Artificial Intelligence in Chemical Engineering (Academic Press, USA, 1991) (J. Zha, ed.). China Petrochemical Industry Press, Beijing, 394-444 (1994).
  18. Shi, L. M. Chapter XVII: Artificial neural networks in chemical engineering, in Chinese translation of T.E. Quantrille & Y.A. Liu's book: Artificial Intelligence in Chemical Engineering (Academic Press, USA, 1991) (J. Zha, ed.). China Petrochemical Industry Press, Beijing, 445-499 (1994).
  19. Li, Z., B. Yu, F. Qian, L. Shi, Z. Pan, and S. Nie. Fading recursive filtering aided spectroscopy. An optimal adaptive algorithm. J. Appl. Sci. (Yingyong Kexue Xuebao) 12(1):150-8 (1994).
  20. Li, Z.-L., O. Yaegashi, B.-X. Liang, and L.-M. Shi. Neural networks used in chromatography. (I). Prediction of GC retention parameters. Chem J. Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 15(12):1775-7 (1994).
  21. Yu, B., M. Li, A. Liu, Z. Li, L. Shi, and Z. Pan. Some novel methods based on recursive optimal estimation. Applications to analytical chemistry. Anal. Chim. Acta 277(2):199-204 (1993).
  22. Zhou, J., Z. Xu, L. Shi, Y. Zhang, and S. Cai. Application of artificial neural networks in prediction of material properties and problem diagnosis of chemical process. Engineering Chemistry and Metallurgy (Huagong Yejin) 14(1):57-62 (1993).
  23. Zhong, L., and L. Shi. Quantitative analysis of complex spectra using artificial neural networks - analysis of protein in grain by near infrared spectroscopy. Chinese Science Bulletin (Kexue Tongbao) 38(1):68-71 (1993).
  24. Liu, X., and L. Shi. Fuzzy pattern recognition of the mode of fluidization, in Selected Papers of Engineering Chemistry and Metallurgy (China) - 1992 (M. Mao, ed.). Science Press, Beijing, 182-189 (1993).
  25. Li, Z. L., and L. M. Shi. Chapter V: Chemometrics: its methodology and application, in Frontiers of Modern Chemistry (Huaxue Qianyan Luntan) (J. Chen, ed.). Hunan Education Press, Changsha, 81-106 (1993).
  26. Shi, L. M. Chapter XI: Applications of neural networks in chemistry, in Frontiers of Modern Chemistry (Huaxue Qianyan Luntan) (J. Chen, ed.). Hunan Education Press, Changsha, 204-227 (1993).
  27. Shi, L., M. Lou, M. Li, and Z. Li. Resolution of overlapped chromatograms by using the Kalman filter. Chinese Science Bulletin (Kexue Tongbao) 37(9):804-806 (1992).
  28. Shi, L., X. Liu, A. Lin, and Z. Zhuo. Kalman filtering spectrophotometric analysis of mixed synthetic colorants. Anal. Chem. (Fenxi Huaxue) 20(12):1365-8 (1992).
  29. Shi, L., J. Zhou, X. Liu, D. Sun, and Z. Xu. Structure-activity relation of chemical hybridizing agent using artificial neural networks. Chemistry (Huaxue Tongbao) (6):46-8, 37 (1992).
  30. Shi, L., H. Tang, and J. Zhou. Applications of neural networks in chemistry. Chemistry (Huaxue Tongbao) (11):46-9 (1992).
  31. Zhong, L., and L. Shi. Quantitative analysis on uv spectra of six amino acids by artificial neural network. Acta Biophysica Sinica (Shengwu Wuli Xuebao) 8(4):706-710 (1992).
  32. Shi, L., Z. Li, Z. Xu, and Z. Pan. Simultaneous analysis of cobalt(II), nickel(II), copper(II), zinc(II), and cadmium(II) by spectrophotometry and the Kalman filter. J. Chemom. 5(3):193-9 (1991).
  33. Shi, L., Z. Xu, Z. Pan, X. Liu, Y. Gao, F. Qian, S. Nie, and Z. Li. Application of the Kalman filter algorithm to the simultaneous determination of four amino acids by direct UV spectrophotometry. J. Micronutr. Anal. (UK) 8(1):1-12 (1991).
  34. Li, Z., H. Lin, M. Li, L. Shi, and R. Yu. Fluorimetric study on the inclusion complex reaction of cyclodextrin with phenols. Chem. J. Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 12(1):30-2 (1991).
  35. Li, Z., R. Yu, L. Shi, J. Xu, M. Zhang, and Q. Wang. Valence-state speciation of sulfur by x-ray fluorescence spectrometry and Kalman filtering. Anal. Chim. Acta 248(1):257-61 (1991).
  36. Liu, X., L. Shi, Z. Xu, Z. Pan, Z. Li, and Y. Gao. Partial Least-Squares (PLS) regression and spectrophotometry as applied to the analysis of multicomponent mixtures. Chin. Chem. Lett. 2(3):233-6 (1991).
  37. Shi, L., Z. Pan, and Q. Wang. Resolution of overlapped x-ray fluorescence spectra using the Kalman filter. Microcomputer Applications (USA) 10(3):113-116 (1991).
  38. Shi, L., Z. Xu, Y. Yan, M. Jin, Z. Pan, and Z. Li. Rapid determination of protein in millet by Fourier transform near-infrared (FTNIR) diffuse reflectance spectroscopy. Chin. Chem. Lett. 1(3):247-50 (1990).
  39. Shi, L., Z. Xu, and X. Liu. Fuzzy set theory and its applications in chemistry. Chemistry (Huaxue Tongbao) (7):20-5 (1990).
  40. Li, Z. L., M. L. Li, F. Qian, L. M. Shi, and R. Q. Yu. Kalman filtering-titrimetry: potentiometric titration of benzalkonium bromide. Acta Pharm. Sinica (Yaoxue Xuebao) 25(1):35-43 (1990).
  41. Xu, J., M. Zhang, and L. Shi. Representation and recognition of chemical structures. Chemistry (Huaxue Tongbao) (11):58-64, inside back cover (1990).
  42. Pan, Z., S. Xia, S. Si, M. Zhang, L. Shi, and X. Liu. Target factor analysis: UV spectrophotometry for the simultaneous determination of six amino acids. J. Chemom. 4(4):323-30 (1990).
  43. Li, Z., M. Li, L. Shi, and R. Yu. Study on Kalman filtering titrimetric method. II. Model of thermodynamically non-equilibrium titration. Anal. Chem. (Fenxi Huaxue) 18(11):1044-7 (1990).
  44. Li, M., L. Shi, Z. Li, and R. Yu. Partial least squares spectrophotometry for simultaneous microdetermination of manganese, copper, zinc and cadmium. Anal. Lab. (Fenxi Shiyanshi) 9(6):12-15 (1990).
  45. Li, Z., L. Shi, M. Li, H. Lin, and R. Yu. A highly sensitive and selective method for trace multicomponent analysis - Kalman filtering spectrophotometry. Acta Chim. Sinica (Huaxue Xuebao) 48(11):1101-7 (1990).
  46. Li, Z., M. Li, L. Shi, and R. Yu. Study of chemical equilibrium by Kalman filtering spectrometry. Chem. J. Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 11(8):825-7 (1990).
  47. Xia, S., Z. Pan, M. Zhang, X. Liu, L. Shi, and Z. Li. Determination of aromatic compounds by factor analysis- spectrophotometry. J. Univ. Sci. & Tech. China (Zhongguo Kexue Jishu Daxue Xuebao) 20(4):428-36 (1990).
  48. Shi, L., J. Xu, W. Cai, and M. Zhang. Expert systems for design of organic synthetic pathways. Chemical World (Huaxue Shijie) 31(4):151-6 (1990).
  49. Li, Z., L. Shi, M. Li, and R. Yu. Kalman filter fluorometry and its application to simultaneous determination of mixture of fluorescent dye. Chem. J. Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 11(3):245-9 (1990).
  50. Li, Z., X. Qiu, L. Shi, F. Qian, and H. Lin. Inclusion chromatography and its application in pharmaceutical analysis. J. Pharmaceutical Sci. of China (Zhongguo Yaoxue Zazhi) 25(2):67-70 (1990).
  51. Li, Z., M. Li, H. Lin, L. Shi, and R. Yu. Study on the linear combination of multiwavelength data - improvement of selectivity for spectrophotometry. Anal. Chem. (Fenxi Huaxue) 18(3):201-5 (1990).
  52. Li, Z., L. Shi, M. Li, and R. Yu. Application and development of organic and azo reagents for inorganic fluorometry analysis. Anal. Chem. (Fenxi Huaxue) 18(8):780-90 (1990).
  53. Li, Z., L. Shi, M. Li, and R. Yu. Chemometrics and its development in spectrophotometric analysis in China. Anal. Chem. (Fenxi Huaxue) 18(6):588-95 (1990).
  54. Li, M., L. Shi, S. Liu, Z. Li, and R. Yu. Linear combination of spectrophotometry of multi-wavelength data and its applications. Chem. J. Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 11(7):693-7 (1990).
  55. Qian, F., L. Shi, and Z. Li. Simultaneous determination of gas mixtures containing propane and n-hexane by IR spectrometry - application of the Kalman filter and multi-wavelength regression method. Physical and Chemical Testing (Lihua Jianyan, Huaxue Fence) 25(3):138-9, 141 (1989).
  56. Shi, L., M. Zhang, and Z. Li. Expert systems and modern analytical chemistry. Anal. Chem. (Fenxi Huaxue) 17(10):949-56 (1989).
  57. Liu, X., A. Lin, and L. Shi. Microdetermination of multicomponents with Kalman filtering on the DMS/VIS spectrophotometer-IBM PC/AT on-line system. Anal. Chem. (Fenxi Huaxue) 17(12):1125-7, 1146 (1989).
  58. Shi, L., M. Zhang, X. Liu, A. Lin, and Z. Jia. On-line simultaneous determination of multicomponent mixtures by using UV spectrophotometry and Kalman filter. Chem. J. of Chinese Univ. (Gaodeng Xuexiao Huaxue Xuebao) 10(10):994-8 (1989).
  59. Shi, L., M. Zhang, and Z. Li. Expert system and its applications to chemistry. Nature J. (Ziran Zazhi) 11(6):412-416 (1988).
  60. Liu, X., A. Lin, L. Shi, and M. Zhang. Simultaneous determination of seven organic compounds by Kalman filter-spectrophotometry. J. Univ. Sci. & Tech. China (Zhongguo Kexue Jishu Daxue Xuebao) 18(4):539-44 (1988).
  61. Li, Z., M. Zhang, and L. Shi. Chemometrics: An Outline and Its Progress. Nature J. (Ziran Zazhi) 11(9):675-677 (1988).
  62. Yang, G., Y. Yu, and L. Shi. On the chromogenic reaction of 6-Br-BTAQS with zinc(II). Anal. Lab. (Fenxi Shiyanshi) 5(6):4-6 (1986).
  63. Yang, G., Y. Yu, and L. Shi. Study on the Synthesis of the New Chromogenic Reagent 6-Br-BTAQS and Its Application to the Determination of Nickel(II). J. Hunan Univ. (Hunan Daxue Xuebao) 13(3):94-100 (1986).
  64. Li, Z., J. Chen, and L. Shi. 5-Br-PADAP as a spectrophotometric reagent for zirconium (IV) in the presence of Tween-80. Chemical Reagents (Huaxue Shiji) 7(6):330-2 (1985).
  65. Li, Z., H. Lin, L. Shi, and J. Chen. Colorimetric reaction of zirconium (IV) with Eriochrome Cyanine R in the presence of surfactants. Anal. Chem. (Fenxi Huaxue) 13(12):920-3 (1985).
 Last updated on 11/12/1998 by Leming Shi (lhi@nctr.fda.gov)        Return to Leming Shi's home page