QSPR: The correlation and quantitative prediction of chemical and physical properties from structure

Chemical Society Reviews

Volumn 24, Issue 4, 1995, Pages 279-287

  Katritzky, Alan R ^a   Lobanov, Victor S ^a   Karelson, Mati ^b  

^a UNIVERSITY OF FLORIDA   (United States)

^b UNIVERSITY OF TARTU   (Estonia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001321370     PISSN: 03060012     EISSN: None     Source Type: Journal    
DOI: 10.1039/CS9952400279     Document Type: Review

References (38)

1. M. Siskin and A.R. Katritzky, Science, 1991, 254, 231
2. A.R. Katritzky, A.R. Lapucha, R. Murugan, F.J. Luxem, M. Siskin and G. Brons, Energy Fuels, 1990, 4, 493
3. A.R. Katritzky, R.A. Barcock, M. Siskin and W.N. Olmstead, Energy Fuels, 1994, 8, 990
4. G. Musumarra, D. Pisano, A.R. Katritzky, A.R. Lapucha, F.J. Luxem, R. Murugan, M. Siskin and G. Brons, Tetrahedron Comp. Method., 1989, 2, 17
5. V.A. Palm, Fundamentals in Quantitative Theory of Organic Chemistry, 1967, Khimiya, Leningrad, (in Russian).
6. L.P. Hammett, Chem. Rev., 1935, 17, 125
7. R.W. Taft, Steric Effects in Organic Chemistry, 1956, ed. M. S. Newman, Wiley, New York p.556
8. A. Leo, C. Hansch and C. Church, J. Med. Chem., 1969, 12, 766
9. C. Hansch and E. Coats, J. Pharm. Sci., 1970, 59, 731
10. C. Hansch, Drug Design, 1971, ed. E. J. Ariens, Academic Press, New York, Vol. 1, Chapt. 2
11. H. Wiener, J. Am. Chem. Soc., 1974, 69, 17
12. M. Randic, J. Am. Chem. Soc., 1975, 97, 6609
13. L.B. Kier, L.H. Hall, Molecular Connectivity in Chemistry and Drug Research, 1976, Academic Press, New York
14. K. Osmialowski, J. Halkiewicz and R. Kaliszan, J. Chromatogr., 1986, 361, 63
15. D.T. Stanton and P.C. Jurs, Anal. Chem., 1990, 62, 2323
16. D.T. Stanton, L.M. Egolf, P.C. Jurs and M.G. Hicks, J. Chem. Inf. Comput. Sci., 1992, 32, 306
17. R.H. Rohrbaugh and P.C. Jurs, Anal. Chim. Acta, 1987, 199, 99
18. H. Sklenar and J. Jäger, Int. J. Quantum Chem., 1979, 16, 467
19. R.E. Brown and A.M. Simas, Theoret. Chim. Acta (Berl.), 1982, 62, 1
20. L. Buydens, D.L. Massart and P. Geerlings, Anal. Chem., 1983, 55, 738
21. A. Cartier and J.-L. Rivail, Chemom. Intell. Lab. Sys., 1987, 1, 335
22. O. Kikuchi, Quant. Struct.-Act. Relat., 1987, 6, 179
23. M. Cocchi, M.C. Menziani, P.G. De Benedetti and G. Cruciani, Chemom. Intell. Lab. Sys., 1992, 14, 209
24. B.W. Clare, Theoret. Chim. Acta, 1994, 87, 415
25. E.V. Gordeeva, A.R. Katritzky, V.V. Shcherbukhin and N.S. Zefirov, J. Chem. Inf. Comput. Sci., 1993, 33, 102
26. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy and J.J.P. Stewart, J. Am. Chem. Soc., 1985, 107, 3902
27. J.J.P. Stewart, 1990, MOPAC 6.0, QCPE No. 445
28. , 1994, AMPAC 5.0, Semichem, Summit, Shawnee, KS 66216.
29. R.H. Mayers, Classical and Modern Regression with Applications, 1986, Duxbury Press, Boston
30. Chemometrics, Mathematics, and Statistics in Chemistry, 1984, ed. B. R. Kowalski, D. Reidel, Dordrecht
31. I.T. Jolliffe, Principal Component Analysis, 1986, Springer-Verlag, New York
32. M. Meloun, J. Militky, M. Forina, Chemometrics for Analytical Chemistry, 1992, Vol. 1 Ellis Horwood, New York
33. C. Hansch and T. Fujita, J. Am. Chem. Soc., 1964, 86, 1616
34. T. Fujita and C. Hansch, J. Med. Chem., 1967, 10, 991
35. A.R. Katritzky, V.S. Lobanov, M. Karelson, R. Murugan, M.P. Grendze and J.E. Toomey, Jr., Chemom. Intell. Lab. Sys., 1995, in Press
36. A.R. Katritzky, E.S. Ignatchenko, R.A. Barcock, B.S. Lobanov and M. Karelson, Anal. Chem., 1994, 66, 1799
37. R. Murugan, M.P. Grendze, J.E. Toomey, Jr., A.R. Katritzky, M. Karelson, V.S. Lobanov and P. Rachwal, CHEMTECH, 1994, 24, 17
38. M.St. J. Warne, D.W. Connell, D.W. Hawker and G. Schüürmann, Chemosphere, 1990, 21, 877