Multivariate design and modeling in QSAR

Chemometrics and Intelligent Laboratory Systems

Volumn 34, Issue 1, 1996, Pages 1-19

  Eriksson, Lennart ^a   Johansson, Erik ^a  

^a Umetri AB   (Sweden)

Author keywords

D optimal design; Fractional factorial design; Model validation; Multivariate modeling; Principal properties

Indexed keywords

CHEMOMETRICS; MODEL; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; STATISTICS;

EID: 0030221875     PISSN: 01697439     EISSN: None     Source Type: Journal    
DOI: 10.1016/0169-7439(96)00023-8     Document Type: Article

References (45)

1. [1] A.C. Glasser, Meth. Find. Exptl. Clin. Pharmacol. 6 (1984) 563-569.
2. [2] J.L.M. Hermans, in: The Handbook of Environmental Chemistry, ed. O. Hulzinger (Springer Verlag, Berlin, 1989) pp. 111-162.
3. [3] J.L.M. Hermens, ed., QSAR for Prediction of Fate and Effects of Chemicals in the Environment, Project Report under contract number EV5V-CT92-0211, Environmental Technologies Programme (DG XII/D-1), Commission of the European Union, Brussels, Belgium, 1995.
4. [4] C.J.S. Thompson, The Lure and Romance of Alchemy - A History of the Secret Link Between Magic and Science (Bell, New York, 1990).
5. [5] J.C. Dearden, Environ. Health Perspect. 61 (1985) 203-228.
6. [6] H. Meyer, Arch. Exper. Pathol. Pharmakol. 42 (1899) 109-118.
7. [7] L.P. Hammet, Physical Organic Chemistry, 2nd Ed. (McGraw-Hill, New York, 1970).
8. [8] R.W. Taft, in: Steric Effects in Organic Chemistry, ed. M.S. Newman (Wiley, New York, 1956) p. 556.
9. [9] C. Hansch and A.J. Leo, Substituent Constants for Correlation Analysis in Chemistry and Biology (Wiley, New York, 1970).
10. [10] D.J.W. Blum and R.E. Speece, Environ, Sci. Technol. 24 (1990) 284-293.
11. [11] L. Eriksson and J.L.M. Hermens, in: The Handbook of Environmental Chemistry, ed. J. Einax, Vol. 2H, Chemometrics in Environmental Chemistry (Springer-Verlag, Berlin, 1995) pp. 135-168.
12. [12] W.J. Dunn, III, Chemom. Intell. Lab. Syst. 6 (1989) 181-190.
13. [13] G.E.P. Box and N.R. Draper, Empirical Model-Building and Response Surfaces (Wiley, New York, 1987).
14. [14] L. Eriksson, J.L.M. Hermens, E. Johansson, H.J.M. Verhaar and S. Wold, Aquat. Sci. 57 (1995) 217-241.
15. [15] M. Cocchi, M.C. Menziani and P.G. de Benedetti, Chemom. Intell. Lab. Syst. 14 (1992) 209-224.
16. [16] S. Hellberg, Ph.D. thesis, Umeå University, Umeå, Sweden, 1986.
17. [17] Å. Lindgren, Ph.D. thesis, Umeå University, Umeå, Sweden, 1995.
18. [18] T. Lundstedt, Drug News Perspect. 4 (1991) 468-475.
19. [19] G. Cruciani and P.J. Goodford, J. Mol. Graphics 12 (1994) 116-129.
20. [20] M. Sjöström and L. Eriksson, in: Methods and Principles in Medicinal Chemistry, Chemometric Methods in Molecular Design, ed. H. van de Waterbeemd (VCH, Weinheim, 1995) pp. 63-90.
21. [21] J.G. Topliss and R.P. Edwards, J. Med. Chem. 22 (1979) 1238-1244.
22. [22] G.M. Mullet, J. Qual. Technol. 8 (1976) 121-126.
23. [23] F. Lindgren, Ph.D. thesis, Umeå University, Umeå, Sweden, 1994.
24. [24] S. Wold, in: Methods and Principles in Medicinal Chemistry, Chemometric Methods in Molecular Design, ed. H. van de Waterbeemd (VCH, Weinheim, 1995) pp. 195-218.
25. [25] N. El Tayar, R.S. Tsai, P.A. Carrupt and B. Testa, J. Chem. Soc. Perkin Trans. 2 (1992) 79-84.
26. [26] G.E.P. Box, W.G. Hunter and J.S. Hunter, Statistics for Experimenters (Wiley, New York, 1978).
27. [27] V. Austel, in: Methods and Principles in Medicinal Chemistry, Chemometric Methods in Molecular Design, ed. H. van de Waterbeemd (VCH, Weinheim, 1995) pp. 49-62.
28. [28] C. Chiorboli, R. Piazza, V. Carassiti, L. Passerini and M.L. Tosato, Chemom. Intell. Lab Syst. 19 (1993) 331-336.
29. [29] M. Baroni, S. Clementi, G. Cruciani, N. Kettaneh-Wold and S. Wold, QSAR 12 (1993) 225-231.
30. [30] P.P. de Aguiar, B. Bourguignon, M.S. Khots, D.L. Massart and R. Phan-Tan-Luu, Chemom, Intell. Lab. Syst. 30 (1995) 199-210.
31. [31] S. Hellberg, L. Eriksson, J. Jonsson, F. Lindgren, M. Sjöström, B. Skagerberg, S. Wold and P. Andrews, Int. J. Pept. Protein Res. 37 (1991) 414-424.
32. [32] L. Eriksson, Ph.D. thesis, Umeå University, Umeå, Sweden, 1991.
33. [33] J.W. Deneer, T.L. Sinnige, W. Seinen and J.L.M. Hermens, Aquat. Toxicol. 10 (1987) 115-129.
34. [34] J.W. Deneer, C.J. van Leeuwen, W. Seinen, J.L. Maas-Diepeveen and J.L.M. Hermens, Aquat. Toxicol. 15 (1989) 83-98.
35. [35] S. Wold, in: Anvendelse av Kjemometri Innen Forskning og Industri, ed. R. Nortvedt, F. Brakstad, O.M. Kvalheim and T. Lundstedt (Tidskriftsforlaget Kjemi), in press.
36. [36] S. Wold and L. Eriksson, in: Methods and Principles in Medicinal Chemistry, Chemometric Methods in Molecular Design, ed. H. van de Waterbeemd (VCH, Weinheim, 1995) pp. 309-318.
37. [37] S. Wold, Technometrics 20 (1978) 397-405.
38. [38] M. Tysklind, D. Tillitt, L. Eriksson, K. Lundgren and C. Rappe, Fundam. Appl. Toxicol. 22 (1994) 277-285.
39. [39] S. Wold, K. Esbensen and P. Geladi, Chemom. Intell. Lab. Syst. 2 (1987) 37-52.
40. [40] MODDE 3.0, Umetri AB, P.O.Box 7960, 907 19 Umeå, Sweden
41. [41] SIMCA-P2.1b, Umetri AB, P.O. Box 7960, 907 19, Umeå, Sweden.
42. [42] L. Uppgård, Graduation thesis, Umeå University, Umeå, Sweden (1995).
43. [43] G. Lowe, Chem. Soc. 24 (1995) 309-317.
44. [44] E.M. Gordon, R.W. Barrett, W.J. Dower, S.P.A. Fodor and M.A. Gallop, J. Med. Chem. 37 (1994) 1385-1401.
45. [45] E.J. Martin, J.M. Blaney, M.A. Siani, D.C. Spellmeyer, A.K. Wong and W.H. Moos, J. Med. Chem. 38 (1995) 1431-1436.