How design statistics concepts can improve experimentation in medicinal chemistry

Medicinal Research Reviews

Volumn 17, Issue 5, 1997, Pages 453-475

  Mager, Peter P ^a  

^a UNIVERSITY OF LEIPZIG   (Germany)

Author keywords

Canonical response surface analysis; Central composite design; Closely related compounds; Design of substituents; Design statistics; Experimental design; Model validity; Model validity in medicinal chemistry; Multivariate statistics; Optimum sample size; Orthogonality; Prediction of biological activity; QSAR; Quantitative structure activity analysis; Response surface analysis; Rotatability; Series design

Indexed keywords

DRUG ACTIVITY; DRUG DESIGN; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; STATISTICAL MODEL; STATISTICS;

CHEMISTRY, PHARMACEUTICAL; DRUG DESIGN; LINEAR MODELS; MATHEMATICAL COMPUTING; MODELS, STATISTICAL; RESEARCH DESIGN; SOFTWARE;

EID: 0030964004     PISSN: 01986325     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1098-1128(199709)17:5<453::AID-MED2>3.0.CO;2-T     Document Type: Review

References (32)

1. G. E. P. Box, W. G. Hunter, and J. S. Hunter, Statistics for Experimenters: An Introduction to Design, Data Analysis, and Model Building, Wiley, New York, 1978, pp. 510-537.
2. R. H. Myers, A. I. Khuri, and G. Vining, Am. Stat., 46, 131 (1992).
3. S. N. Deming and S. L. Morgan, Experimental Design: A Chemometric Approach, North-Holland, Amsterdam, 1993, pp. 181-218.
4. J. L. Goupy, Methods for Experimental Design, Elsevier, Amsterdam, 1993.
5. J. Kiefer and J. Wolfowitz, Annu. Math. Stat., 30, 271 (1959).
6. R. H. Myers, A. I. Khuri, and W. H. Carter, Technometrics, 31, 137 (1989).
7. R. Carlson, A.-K. Axelsson, and Å. Nordahl, J. Chemometrics, 7, 341 (1993).
8. R. Carlson, Design and Optimization in Organic Synthesis, Elsevier, Amsterdam, 1992.
9. H. Hutter and M. Grasserbauer, Chemometrics Intell. Lab. Systems, 24, 99 (1994).
10. P. P. Mager, Pharmazie, 36, 511 (1981).
11. P. P. Mager, Pharmazie in unserer Zeit, 17, 129 (1988).
12. P. P. Mager, in Drug Design, E. J. Ariëns, Ed., Academic, New York, 1980, Vol. IX, pp. 205-236.
13. P. P. Mager, Multidimensional Pharmacochemistry, Academic, New York, 1984, pp. 203-206.
14. P. P. Mager, Multivariate Chemometrics in QSAR: A Dialogue, Wiley, New York, 1988, pp. 169-182.
15. P. P. Mager, Med. Res. Rev., 11, 375 (1991).
16. P. P. Mager, Design Statistics in Pharmacochemistry, Wiley, New York, 1991, pp. 250-271.
17. P. P. Mager, in QSAR in Design of Bioactive Compounds, M. Kuchar, Ed., Prous Publ., Barcelona, 1992, pp. 183-224.
18. M. Pastor and J. Alvarez-Builla, Quant. Struct.-Act. Relation., 10, 350 (1991).
19. M. Baroni, S. Clementi, G. Cruciani, N. Kettanch-Wold, and S. Wold, S., Quant. Struct.-Act. Relation., 12, 225 (1993).
20. F. Pukelsheim, Optimal Design of Experiments, Wiley, New York, 1993.
21. P. F. De Aguiar, B. Bourguignon, M. S. Khots, D. L. Massart, and P. T. Luu, Chemometrics Intell. Lab. Systems, 24, 199 (1994).
22. N. R. Draper and I. Guttman, Technometrics, 30, 105 (1988).
23. A. I. Khuri, Technometrics, 30, 95 (1988).
24. A. I. Khuri, J. Roy. Stat. Soc. Ser. B, 54, 253 (1992).
25. W. K. Wong and R. D. Cook, J. Roy. Stat. Soc. Ser. B, 55, 871 (1993).
26. A. C. Atkinson and A. N. Donev, Optimum Experimental Design, Oxford Universal Press, Oxford, 1992.
27. A. C. Atkinson, J. Roy. Stat. Soc. Ser. B, 58, 59 (1996).
28. C. Hansch and A. Leo, Substituent Constants for Correlation Analysis in Chemistry and Biology, Wiley, New York, 1979.
29. C. Hansch and A. Leo, Exploring QSAR: Fundamental Applications in Chemistry and Biology, American Chemical Society, Washington, D.C., 1995.
30. C. Hansch, in Drug Design, E. J. Ariëns, Ed., Academic, New York, 1971, Vol. 1, pp. 271-342.
31. D. E. Goldberg, Genetic Algorithms in Search, Optimization and Machine Learning, Addison-Wesley Publications Company, Reading, MA, 1989.
32. SIMPCA-P for Windows, V. 3.0, Umetri AB, Box 7960, S-90719 Umeå, Sweden, 1996.