Journal of Computer-Aided Molecular Design

, Volume 17, Issue 2–4, pp 187–196

C-QSAR: a database of 18,000 QSARs and associated biological and physical data

  • Alka Kurup
Article

Abstract

The C-QSAR program is used to develop and search a database of over 18,000 equations that relate biological or physico-chemical properties of molecules to various molecular descriptors. The data used to derive the quantitative structure activity relationships (QSAR) are taken from various high quality journals. C-QSAR comprises two databases, one for structure-activity information biological systems (n=9200) and the other for physical organic systems. Users can search the data in 20 different fields; for example by structure or substructure of the compounds involved, by the type of property correlated, by molecular properties, or by properties of the QSAR equation. Various ways in which information can be obtained is briefly discussed. Initially the database is often used for data mining, to search lead molecules, for substituent selection and ``model mining'' for lateral validation. The regression analysis is useful when the user wants to derive a new QSAR using his structures and activity data.

C-QSAR QSAR quantitative structure–activity analysis parameters biological database physical–organic database database search SMILES sub-structure searching 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Fujita, T. In Jolles, G. and Wooldridge, K.P.H. (Eds.), Drug Design: Fact or Fantasy?, Academic Press, 1984, p. 17.Google Scholar
  2. 2.
    C-QSAR program, BioByte Corp., 201 W, 4th St. Suite 204, Claremont, CA 91711. www.biobyte.comGoogle Scholar
  3. 3.
    (a) Reid, E.E., Am. Chem. J., 21 (1899) 340. (b) Reid, E.E., Am. Chem. J., 24 (1899) 397.Google Scholar
  4. 4.
    Selassie, C.D., Garg, R., Kapur, S., Kurup, A., Verma, R.P., Mekapati, S.B. and Hansch, C., Chem. Rev., 102 (2002) 2585.Google Scholar
  5. 5.
    Hansch, C., Hoekman, D., Leo, A., Weininger, D. and Selassie, C.D., Chem. Rev. 102 (2002) 783.Google Scholar
  6. 6.
    Hansch, C. and Leo, A., Exploring QSAR. Fundamentals and Applications in Chemistry and Biology; American Chemical Society, Washington, DC, 1995.Google Scholar
  7. 7.
    Hansch, C., Leo, A. and Taft, R.W., Chem. Rev., 99 (1991) 165.Google Scholar
  8. 8.
    Taft, R.W., Steric effects in organic Chemistry, Newman, M.S. (Ed.), Wiley, New York, 1956, p556.Google Scholar
  9. 9.
    (a) Verloop, A. The Sterimol approach to Drug Design, Marcel Dekker, New York, 1987. (b) Verloop, A., Hoogenstraaten, W. and Tipker, J., In Ariens, E.J. (Ed.), Drug Design, Vol VII, Academic Press, 1976, pp. 165-207.Google Scholar
  10. 10.
    Okamoto, Y. and Brown, H.C., J. Org. Chem., 22 (1957) 485.Google Scholar
  11. 11.
    Hansch, C., Leo, A. and Hoekman, D., Exploring QSAR: Hydrophobic, Electronic, and Steric Constants, American Chemical Society, Washington, DC, 1995.Google Scholar
  12. 12.
    Leo, A., Chem. Rev., 93 (1993) 1281.Google Scholar
  13. 13.
    Leo, A. and Hansch, C., Perspect. Drug Discov. Des., 17 (1999) 1.Google Scholar
  14. 14.
    Leo, A., unpublished results.Google Scholar
  15. 15.
    Jaffe, H.H., Chem. Rev., 53 (1953) 191.Google Scholar
  16. 16.
    Hammett, L.P., Physical Organic Chemistry, McGraw-Hill, New York, 1940.Google Scholar
  17. 17.
    Ritche, C.D. and Sagar, W.F., Prog. Phys. Org. Chem., 2 (1964) 323.Google Scholar
  18. 18.
    Brown, H.C. and Okamto, Y., J. Am. Chem. Soc., 80 (1958) 4979.Google Scholar
  19. 19.
    Swain, C.G. and Lupton, E.C. Jr., J. Am. Chem. Soc., 90 (1968) 4328.Google Scholar
  20. 20.
    Abraham, M. and McGown, J.A., J. Chrmotatographica, 23 (1987) 243.Google Scholar
  21. 21.
    Weininger, D., Weininger, A. and Weininger, J.L., J. Chem. Inf. Comp. Sci., 29 (1989) 97.Google Scholar
  22. 22.
    Weininger, D. and Weininger, J.L, In Hansch, C., Sammes, P.G. and Taylor, J.B. (Eds.) Comprehensive Medicinal Chemistry, Pergamon Press, Oxford, New York, Vol. 4., 1990, pp. 59.Google Scholar
  23. 23.
    Hansch, C., Hoekman, D. and Gao, H., Chem. Rev., 96 (1996) 1045.Google Scholar
  24. 24.
    Hansch, C., Acc. Chem. Res., 26 (1993) 147.Google Scholar
  25. 25.
    Garg, R., Gupta, S.P., Gao, H., Babu, M.S., Debnath, A.K. and Hansch, C., Chem. Rev., 99 (1999) 3525.Google Scholar
  26. 26.
    Hansch, C., Kurup, A., Garg, R. and Gao, H., Chem. Rev., 101 (2001) 619.Google Scholar
  27. 27.
    Hansch, C. In Hansch, C. and Fujita, T. (Eds.), Classical and Three dimensional QSAR in Agrochemistry, ACS Symposium Series, 606, American Chemical Society, Washington, DC, 1995, p. 254.Google Scholar
  28. 28.
    Mekapti, S.B. and Hansch, C., J. Chem. Inf. Comp. Sci., 42 (2002) 956.Google Scholar

Copyright information

© Kluwer Academic Publishers 2003

Authors and Affiliations

  • Alka Kurup
    • 1
  1. 1.Chemistry DepartmentPomona CollegeClaremontUSA

Personalised recommendations