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Differential Molecular Connectivity in Data-Base Fragment Searching

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Abstract

A general scheme is described in which molecular fragments are coded from molecular connectivity values. Specifically a fragment is described by the difference between a simple connectivity index of a certain order and the valence connectivity index of the same order. This numerical value is then used to search for that particular fragment among stored fragment values associated with a molecular connectivity calculation. Examples illustrate the method.

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REFERENCES

  1. J. E. Rush. J. Chem. Inform. Comput. Sci. 16:202–210 (1976).

    Google Scholar 

  2. P. Willett. Research Studies Press, John Wiley & Sons, Letchworth, England, 1987.

  3. E. H. Sussenguth. J. Chem. Docum. 5:36–43 (1965).

    Google Scholar 

  4. A. Feldman and L. Hodes. J. Chem. Inform. Comput. Sci. 15:147–152 (1975).

    Google Scholar 

  5. P. G. Dittmar, N. A. Farmer, W. Fisanick, R. C. Haines, and J. Mockus. J. Chem. Inform. Comput. Sci. 23:93–102 (1983).

    Google Scholar 

  6. H. L. Morgan. J. Chem. Docum. 5:107–113 (1965).

    Google Scholar 

  7. A. E. Petrarca, M. F. Lynch, and J. E. Rush. J. Chem. Docum. 7:154–165 (1967).

    Google Scholar 

  8. W. T. Wipke and T. M. Dyott. J. Am. Chem. Soc. 96:4825–4834 (1974).

    Google Scholar 

  9. W. D. Maurer and T. G. Lewis. Comput. Surv. 7:5–19 (1975).

    Google Scholar 

  10. D. Bawden, J. T. Catlow, T. K. Devon, J. M. Dalton, M. F. Lynch, and P. Willett. J. Chem. Inform. Comput. Sci. 21:83–86 (1981).

    Google Scholar 

  11. R. G. Freeland, S. A. Funk, L. J. O'Korn, and G. A. Wilson. J. Chem. Inform. Comput. Sci. 19:94–97 (1979).

    Google Scholar 

  12. J. Figueras. J. Chem. Docum. 12:237–244 (1972).

    Google Scholar 

  13. A. von Scholley. J. Chem. Inform. Comput. Sci. 25:235–241 (1985).

    Google Scholar 

  14. P. N. Craig and H. M. Ebert. J. Chem. Docum. 9:141–146 (1969).

    Google Scholar 

  15. J. E. Crowe, M. F. Lynch, and W. G. Town. J. Chem. Soc. (C) 990–996 (1970).

  16. G. W. Adamson, M. F. Lynch, and W. G. Town. J. Chem. Soc. (C) 3702–3706 (1971).

  17. R. J. Feldmann. Annu. Rev. Biophys. Bioeng. 5:477–510 (1976).

    Google Scholar 

  18. L. B. Kier and L. H. Hall. Molecular Connectivity in Structure-Activity Analysis, John Wiley & Sons, New York, 1986.

    Google Scholar 

  19. L. B. Kier and L. H. Hall. Quant. Struct.-Act. Relat. 2:163 (1983).

    Google Scholar 

  20. L. H. Hall and L. B. Kier. J. Mol. Struct. 134:309 (1986).

    Google Scholar 

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Authors and Affiliations

  1. Department of Medicinal Chemistry, Virginia Commonwealth University, Richmond, Virginia, 23298

    Lemont B. Kier

  2. Department of Chemistry, Eastern Nazarene College, Quincy, Massachusetts, 02170

    Lowell H. Hall

Authors
  1. Lemont B. Kier
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  2. Lowell H. Hall
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Kier, L.B., Hall, L.H. Differential Molecular Connectivity in Data-Base Fragment Searching. Pharm Res 6, 497–500 (1989). https://doi.org/10.1023/A:1015972508135

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