Skip to main content
SpringerLink
Log in

A graph theory-based “expert system” methodology for structure-activity studies

  • Chemical Properties and QSAR
  • Published:
Journal of Mathematical Chemistry Aims and scope Submit manuscript

Abstract

A new graph theory-based methodology is proposed for the statistical evaluation of the link between the structure and the chemical/biological activity of organic molecules. The computer-aided analysis involves the heuristic processing of molecules as chemical graphs which are decomposed into their component subgraphs. Common topological features among the subgraphs are then statistically isolated, and a set of rules is developed that can be used to explain the activities of the analyzed compounds as well as predict the activities of new compounds. The validity of the methodology is demonstrated by its application to actual experimental data.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. L. Kier and L. Hall,Molecular Connectivity in Chemistry and Drug Research (Academic Press, New York, 1976).

    Google Scholar 

  2. N. Trinajstić,Chemical Graph Theory, Vols. 1 and 2 (CRC Press, 1983).

  3. M. Randić, J. Amer. Chem. Soc. 97 (1975)6609.

    Google Scholar 

  4. L. Kier, J. Pharm. Sci. 69 (1980)807.

    Google Scholar 

  5. G. Klopman, C. Raychaudhury and R. Henderson, Math. Comput. Modelling 2 (1988)635.

    Google Scholar 

  6. S. Grossman, B. Dzonova and M. Randić, Int. J. Quant. Chem. 12 (1986)123.

    Google Scholar 

  7. W.R. Muller, K. Szymanski, K. Knop and N. Trinajstić, J. Comput. Chem. 8 (1987)170.

    Google Scholar 

  8. G. Schafer, Statist. Sci. 2 (1987)3.

    Google Scholar 

  9. G. Klopman, J. Amer. Chem. Soc. 106 (1984)7315.

    Google Scholar 

  10. Laplace,A Philosophical Essay on Probabilities (Dover Publ., New York, 1951).

    Google Scholar 

  11. D.E. Bailey,Probability and Statistics — Models for Research (Wiley, New York, 1971).

    Google Scholar 

  12. T.H. Lowry and K.S. Richardson,Mechanism and Theory in Organic Chemistry (Harper and Row, New York, 1976).

    Google Scholar 

  13. G. Klopman and M. McGonigal, J. Chem. Inf. Comput. Sci. 21 (1981)48.

    Google Scholar 

  14. J.S. Wishnok, ACS Symp. Ser. Amer. Chem. Soc., Washington, DC (1981), pp. 77–87.

  15. W. Lijinsky and H.W. Taylor, Cancer Res. 36 (1976)1988.

    Google Scholar 

  16. S. Wold and W.J. Dunn, J. Chem. Inf. Comput. Sci. 23 (1983)6.

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, Case Western Reserve University, OH 44106, Cleveland, USA

    Gilles Klopman & Robert V. Henderson

Authors
  1. Gilles Klopman
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Robert V. Henderson
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Klopman, G., Henderson, R.V. A graph theory-based “expert system” methodology for structure-activity studies. J Math Chem 7, 187–216 (1991). https://doi.org/10.1007/BF01200823

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01200823

Keywords

Search

Navigation