GA strategy for variable selection in QSAR studies: GA-based PLS analysis of calcium channel antagonists

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 2, 1997, Pages 306-310

  Hasegawa, Kiyoshi ^a   Miyashita, Yoshikatsu ^b   Funatsu, Kimito ^b  

^a KOWA COMPANY LTD   (Japan)

^b TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCIUM CHANNEL BLOCKING AGENT; DIHYDROPYRIDINE DERIVATIVE;

ALGORITHM; ARTICLE; BIOLOGICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; STATISTICAL MODEL; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; CALCIUM CHANNEL BLOCKERS; DIHYDROPYRIDINES; LINEAR MODELS; MODELS, GENETIC; SOFTWARE; SOFTWARE DESIGN; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 0031084988     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960047x     Document Type: Article

References (25)

1. Martin, Y. C. Quantitative Drug Design; Marcel Dekker: New York, 1978.
2. Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology, John Wiley & Sons: New York, 1979.
3. Nilson, L. M.; Carter, P. E.; Sterner, O.; Liljefors, T. Structure-Activity Relationships for Unsaturated Dialdehydes. 2. A PLS Correlation of Theoretical Descriptors for Six Compounds with Mutagenic Activity in the Ames Salmonella Assay. Quant. Struct.-Act. Relat. 1988, 7, 84-91.
4. Balaban, A. T.; Niculescu-Duvas, I.; Simon, Z. Topological aspects in QSAR for biologically active molecules. Acta Pharm. Jugosl. 1987 37, 7-36.
5. Miyashita, Y.; Li, Z.; Sasaki, S. Chemical Pattern Recognition and Multivariate Analysis for QSAR studies. Trends Anal. Chem. 1993, 12, 50-60.
6. Sutter, J. M.; Kalivas, J. H. Comparison of Forward Selection, Backward Elimination, and Generalized Simulated Annealing for Variable Selection. Microchem. J. 1993, 47, 60-66.
7. Kubinyi, H. Variable Selection in QSAR Studies. I. An Evolutionary Algorithm. Quant. Struct.-Act. Relat. 1994, 13, 285-294.
8. Baroni, M.; Costantino, G.; Cruciani, G.; Riganelli, D.; Valigi, R.; Clementi, S. Generalizing Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D-QSAR Problems Quant. Struct.-Act. Relat. 1993, 12, 9-20.
9. Lindgren, F.; Geladi, P.; Rannar, S.; Wold, S. Interactive Variable Selection (IVS) for PLS. Part 1: Theory and Algorithms. J. Chemom. 1994, 8, 349-363.
10. Rogers, D.; Hopfinger, A. J. Application of genetic function approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 854-866.
11. Leardi, R.; Boggia, R.; Terrile, M. Genetic algorithms for a strategy for Feature Selection. J. Chemom. 1992, 6, 267-281.
12. (a) Leardi, R. Application of genetic algorithms to Feature Selection Under full validation conditions and to outlier detection. J. Chemom. 1994, 8, 65-79.
13. (b) During a subscription of this manuscript, another study for variable selection using GA and PLS has been made: Roger, D.; Dunn III, W. J. Genetic Partial Least Squares. J. Comput.-Aided Mol. Des. In Press.
14. Goldberg, D. E. Genetic Algorithms in Search, Optimization & Machine Learning; Addison-Wesley: New York, 1989.
15. Lucasius, C. B.; Kateman, G. Understanding and using genetic algorithms. Part 1. Concepts, properties and context. Chemom. Intell. Lab. Sys. 1993, 19, 1-33.
16. Lucasius, C. B.; Kateman, G. Understanding and using genetic algorithms. Part 2. Representation, configuration and hybridization. Chemom. Intell. Lab. Sys. 1994, 25, 99-145.
17. Martens, H.; Noes, T. Multivariate Calibration; John Wiley & Sons: Chichester, 1989.
18. Hasegawa, K.; Deushi, T.; Yoshida, H.; Miyashita, Y.; Sasaki, S. Chemometric QSAR Studies of antifungal azoxy compounds. J. Comput.-Aid. Mol. Des. 1994, 8, 449-456.
19. Hasegawa, K.; Shigyo, H.; Sonoki, H.; Miyashita, Y.; Sasaki, S. Free-Wilson Discriminant Analysis of Antiarrhythmic Phenylpyridines Using PLS. Quant. Struct.-Act. Relat. 1995, 14, 344-347.
20. Geladi, P.; Kowalski, B. R. Partial Least-Squares Regression: A Tutorial. Anal. Chim. Acta 1986, 185, 1-17.
21. Kubinyi, H. 3D QSAR in Drug Design Theory, Methods and Applications; ESCOM: Leiden, 1993.
22. van de Waterbeemd, H. Chemometric Methods in Molecular Design, Method and Principles in Medicinal Chemistry; Verlag Chemie: Weinheim, 1995; Vol. 2.
23. Gaudio, A. C.; Korolkovas, A.; Takahata, Y. Quantitative Structure-Activity Relationships for 1,4-Dihydropyridine Calcium Channel Antagonists (Nifedipine Analogues): A Quantum Chemical/Classical Approach. J. Pharm. Sci. 1994, 83, 1110-1115.
24. Rogers, D. Unpublished results.
25. Hasegawa, K.; Yokoo, N.; Watanabe, K.; Hirata, M.; Miyashita, Y.; Sasaki, S. Multivariate Free-Wilson analysis of α-chymotrypsin inhibitors using PLS. Chemom. Intell. Lab. Sys. 1996, 33, 63-69.