Evolutionary variable selection in regression and PLS analyses

Journal of Chemometrics

Volumn 10, Issue 2, 1996, Pages 119-133

  Kubinyi, Hugo ^a  

^a BASF SE   (Germany)

Author keywords

Cross validation; Evolutionary algorithm; Genetic algorithm; MUSEUM approach; PLS analysis; QSAR studies; Regression analysis; Variable selection

Indexed keywords

COMPUTATIONAL CHEMISTRY; REGRESSION ANALYSIS;

CROSS VALIDATION; DATA SET; GLOBALOPTIMUM; LOCAL OPTIMA; MODELING APPROACH; MUTATION AND SELECTION UNCOVER MODEL APPROACH; PLS ANALYSIS; QSAR STUDIES; REGRESSION MODELLING; VARIABLES SELECTIONS;

GENETIC ALGORITHMS;

EID: 0000626789     PISSN: 08869383     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1099-128X(199603)10:2<119::AID-CEM409>3.0.CO;2-4     Document Type: Article

References (49)

1. S. H. Unger and C. Hansch, J. Med. Chem. 16, 745-749 (1973)
2. J. G. Topliss and R. J. Costello, J. Med. Chem. 15, 1066-1068 (1972).
3. J. G. Topliss and R. P. Edwards, J. Med. Chem. 22, 1238-1244 (1979)
4. J. W. McFarland and D. J. Gans, Quant. Struct.-Act. Relat. 13, 11-17 (1994).
5. H. Kubinyi, Quant. Struct.-Act. Relat. 13, 285-294 (1994).
6. N. R. Draper and H. Smith, Applied Regression Analysis, 2nd edn, Wiley, New York (1981).
7. J. M. Sutter and J. H. Kalivas, Microchem. J. 47, 60-66 (1993).
8. J. Wikel and E. Dow, Bioorg. Med. Chem. Lett. 3, 645-651 (1993).
9. J. W. McFarland and D. J. Gans, in Trends in QSAR and Molecular Modelling '92, (ed. by C. G. Wermuth, pp. 317-318, ESCOM, Leiden (1993).
10. I. Rechenberg, Evolutionsstrategie. Optimierungsstrategien technischer Systeme nach Prinzipien der biologischen Evolution (Problemata 15), Frommann-Holzboog, Stuttgart (1973).
11. J. H. Holland, Adaption in Natural and Artificial Systems, University of Michigan Press, Ann Arbor, MI (1975).
12. D. E. Goldberg, Genetic Algorithms in Search, Optimization and Machine Learning, Addison-Wesley, Reading, MA (1989).
13. E. Schöneburg, F. Heinzmann and S. Feddersen, Genetische Algorithmen und Evolutionsstrategien, Addison-Wesley, Bonn (1994).
14. R. Leardi, R. Boggia and M. Terrile, J. Chemometrics, 6, 267-281 (1992).
15. R. Leardi, J. Chemometrics, 8, 65-79 (1994).
16. D. Rogers and A. J. Hopfinger, J. Chem. Info. Comput. Sci. 34, 854-866 (1994).
17. H. Kubinyi, Quant. Struct.-Act. Relat. 13, 393-401 (1994).
18. S. Wold, A. Ruhe, H. Wold and W. J. Dunn III, SIAM J. Sci. Stat. Comput. 5, 735-743 (1984).
19. R. D. Cramer III, J. D. Bunce, D. Patterson and I. E. Frank, Quant. Struct.-Act. Relat. 7, 18-25, 91 (1988).
20. S. Wold, E. Johansson and M. Cocchi, in 3D QSAR in Drug Design. Theory, Methods and Applications, ed. by H. Kubinyi, pp. 523-550, ESCOM, Leiden (1993).
21. H. Kubinyi and U. Abraham, in 3D QSAR in Drug Design. Theory, Methods and Applications, ed. by H. Kubinyi, pp. 717-728, ESCOM, Leiden (1993).
22. M. Baroni, S. Clementi, G. Cruciani, G. Costantino, D. Riganelli and E. Oberrauch, J. Chemometrics, 6, 347-356 (1992).
23. M. Baroni, G. Costantino, G. Cruciani, D. Riganelli, R. Valigi and S. Clementi, Quant. Struct.-Act. Relat. 12, 9-20 (1993).
24. G. Cruciani, S. Clementi, and M. Baroni, in 3D QSAR in Drug Design. Theory, Methods and Applications, ed. by H. Kubinyi, pp. 551-564, ESCOM, Leiden (1993).
25. R. D. Cramer III, Perspect. Drug Discov. Design, 1, 269-278 (1993).
26. E. Marengo, R. Carpignano, P. Savarino and G. Viscardi, Chemometrics Intell. Lab. Syst. 14, 225-233 (1992).
27. E. Marengo and R. Todeschini, Chemometrics Intell. Lab. Syst. 12, 117-120 (1991).
28. H. Kubinyi, in QSAR: Hansch Analysis and Related Approaches (Methods and Principles in Medicinal Chemistry), ed. by R. Mannhold, P. Krogsgaard-Larsen and H. Timmerman), Vol. 1, pp. 175-177, VCH, Weinheim, (1993).
29. F. Lindgren, P. Geladi, S. Rännar and S. Wold, J. Chemometrics, 8, 349-363 (1994).
30. F. Lindgren, P. Geladi, A. Berglund, M. Sjöström and S. Wold, J. Chemometrics, 9, 331-342 (1995).
31. C. B. Lucasius and G. Kateman, Trends Anal. Chem. 10, 254-261 (1991).
32. J. H. Kalivas, Anal. Chem. 55, 565-567 (1983).
33. J. H. Kalivas, N. Roberts and J. M. Sutter, Anal. Chem. 61, 2024-2030 (1989).
34. C. B. Lucasius, M. L. M. Beckers and G. Kateman, Anal. Chim. Acta, 286, 135-153 (1994).
35. F. P. Zscheile Jr., H. C. Murray, G. A. Baker and R. G. Peddicord, Anal. Chem. 34, 1776-1780 (1962).
36. H. Kubinyi, Trends Anal. Chem. 14, 199-201 (1995).
37. K. G. Kowalski, Chemometrics Intell. Lab. Syst. 9, 177-184 (1990).
38. D. L. Selwood, D. J. Livingstone, J. C. W. Comley, A. B. O'Dowd, A. T. Hudson, P. Jackson, K. S. Jandu, V. S. Rose and J. N. Stables, J. Med. Chem. 33, 136-142 (1990).
39. A. Hald, Statistical Theory with Engineering Applications, p. 647, Wiley, New York (1952).
40. M. C. Pietrogrande, F. Dondi, P. A. Borea and C. Bighi, Chemometrics Intell. Lab. Syst. 5, 257-262 (1989).
41. K. Hasegawa, M. Hirata, T. Koshi, T. Ohshima, Y. Miyashita, S. Sasaki and T. Okabe, Bioorg. Med. Chem. Lett. 4, 1157-1160 (1994).
42. W. J. Dunn III. S. Wold and Y. Martin, J. Med. Chem. 21, 922-930 (1978).
43. C. Hansch, C. Silipo and E. E. Steller, J. Pharm. Sci. 64, 1186-1191 (1975).
44. J. Kelder and H. M. Greven, Rec. Trav. Chim. Pays-Bas, 98, 168-172 (1979).
45. M. G. Natrella, Experimental Statistics, National Bureau of Standards Handbook 91, U.S. Government Printing Office, Washington, DC (1963).
46. SYBYL/QSAR, Version 6.0. TRIPOS Associates, St. Louis, MO, (1993).
47. S. Wold, Quant. Stru.ct.-Act. Relat. 10, 191-193 (1991).
48. R. D. Cramer III, D. E. Patterson and J. D. Bunce, J. Am. Chem. Soc. 110, 5959-5967 (1988).
49. H. Kubinyi (ed.), 3D QSAR in Drug Design. Theory, Methods and Applications, ESCOM, Leiden (1993).