ART 2-A for optimal test series design in QSAR

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 1, 1997, Pages 10-17

  Domine, Daniel ^a   Devillers, James ^a   Wienke, Dietrich ^b   Buydens, Lutgarde ^b  

^a CTIS Centre de Traitement de l'Information Scientifique   (France)

^b RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

Adaptive resonance theory; ART networks; Hierarchical cluster analysis; Nonlinear mapping; Nonlinear neural mapping; Selection of test series

Indexed keywords

EID: 0013452910     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960376p     Document Type: Article

References (41)

1. Domine, D.; Devillers, J.; Chastrette, M. A nonlinear map of substituent constants for selecting test series and deriving structure - activity relationships. 1. Aromatic series. J. Med. Chem. 1994, 37, 973-980.
2. Pleiss, M. A.; Unger, S. H. In Comprehensive Medicinal Chemistry, Vol. 4; Ramsden, C. A., Ed.; Pergamon Press: Oxford, 1990; pp 561-587.
3. Hansch, C.; Unger, S. H.; Forsythe, A. B. Strategy in drug design. Cluster analysis as an aid in the selection of substituents. J. Med. Chem. 1973, 16, 1217-1222.
4. Dove, S.; Streich, W. J.; Franke, R. On the rational selection of test series. 2. Two-dimensional mapping of intraclass correlation matrices. J. Med. Chem. 1980, 23, 1456-1459.
5. Alunni, S.; Clementi, S.; Edlund, U.; Johnels, D.; Hellberg, S.; Sjöström, M.; Wold, S. Multivariate data analysis of substituent descriptors. Acta Chem. Scand. 1983, B37, 47-53.
6. van de Waterbeemd, H.; El Tayar, N.; Carrupt, P. A.; Testa, B. Pattern recognition study of QSAR substituent descriptors. J. Comput.-Aided Mol. Design 1989, 3, 111-132.
7. Tosato, M. L.; Geladi, P. In Practical Applications of Quantitative Structure - Activity Relationships (QSAR) in Environmental Chemistry and Toxicology; Karcher, W., Devillers, J., Eds.; Kluwer Academic Publishers: Dordrecht, 1990; pp 317-341.
8. Baroni, M.; Clementi, S.; Cruciani, G.; Kettaneh-Wold, N.; Wold, S. D-optimal designs in QSAR. Quant. Struct.-Act. Relat. 1993, 12, 225-231.
9. Caliendo, G.; Greco, G.; Novellino, E.; Perissutti, E.; Santagada, V. Combined use of factorial design and comparative molecular field analysis (CoMFA): A case study. Quant. Struct.-Act. Relat. 1994, 13, 249-261.
10. Domine, D.; Devillers, J.; Chastrette, M. A nonlinear map of substituent constants for selecting test series and deriving structure - activity relationships. 2, Aliphatic series. J. Med. Chem. 1994, 37, 981-987.
11. Devillers, J. In Chemometric Methods in Molecular Design; van de Waterbeemd, H., Ed.; VCH: Weinheim, 1995; pp 255-263.
12. Domine, D.; Wienke, D.; Devillers, J.; Buydens, L. In Neural Networks in QSAR and Drug Design; Devillers, J., Ed.; Academic Press: London, 1996; pp 223-253.
13. Putavy, C.; Devillers, J.; Domine, D. In Genetic Algorithms in Molecular Modeling; Devillers, J., Ed.; Academic Press: London, 1996; pp 243-269.
14. Wienke, D. In Chemometrics: Exploring and Exploiting Chemical Information; Buydens, L., Melssen, W., Eds.; University Press: University of Nijmegen, 1994; pp 197-222.
15. Wienke, D.; Kateman, G. Adaptive resonance theory based artificial neural networks for treatment of open-category problems in chemical pattern recognition - Application to UV/VIS- and IR-spectroscopy. Chemom. Intell. Lab. Syst. 1994, 23, 309-329.
16. Wienke, D.; Xie, Y.; Hopke, P. K. An adaptive resonance theory based artificial neural network (ART-2a) for rapid classification of airbone particles by their scanning electron microscopy images. Chemom. Intell Lab. Syst. 1994, 26, 367-387.
17. Wienke, D.; van den Broek, W.; Feldhoff, R.; Huth-Fehre, T.; Kantimm, T.; Quick, L.; Melssen, W.; Winter, F.; Cammann, K.; Buydens, L. Adaptive resonance theory based neural network for supervised chemical pattern recognition (FuzzyARTMAP). Part 2: Classification of post-consumer plastics by remote NIR spectroscopy. Chemom. Intell. Lab, Syst. 1996, (in press).
18. Wienke, D.; van den Broek, W.; Melssen, W.; Buydens, L.; Feldhoff, R.; Huth-Fehre, T.; Kantimm, T.; Quick, L.; Winter, F.; Cammann, K. Comparison of an adaptive resonance theory based artificial neural network with other classifiers for fast sorting of post-consumer plastics by remote NIR sensing with an InGaAs diode detector array. Anal. Chim. Acta 1995, 317, 1-16.
19. Xie, Y.; Hopke, P. K.; Wienke, D. Airbone particle classification with a combination of chemical composition and shape index utilizing an adaptive resonance artificial neural network. Environ. Sci. Technol. 1994, 28, 1921-1928.
20. Wienke, D.; Buydens, L. An adaptive resonance theory based artificial neural network for supervised chemical pattern recognition (FuzzyARTMAP). Part 1: Theory and basic properties. Chemom. Intell. Lab. Syst. 1996, (in press).
21. Wienke, D.; Buydens, L. Adaptive resonance theory neural networks - The "ART" of real-time pattern recognition in chemical process monitoring? Trends Anal. Chem. 1995, 99, 1-8.
22. Wienke, D.; Domine, D.; Buydens, L.; Devillers, J. In Neural Networks in QSAR and Drug Design; Devillers, J., Ed.; Academic Press: London, 1996; pp 119-156.
23. Grossberg, S. Adaptive pattern classification and universal recoding, I: Parallel development and coding of neural feature detectors. Biol. Cybern. 1976, 23, 121-134.
24. Grossberg, S. Adaptive pattern classification and universal recoding, II: Feed-back, expectation, olfaction, and illusions. Biol. Cybern. 1976, 23, 187-203.
25. Grossberg, S. Studies of Mind and Brain; D. Reidel Publishing Company: Dordrecht, 1982.
26. Carpenter, G. A.; Grossberg, S.; Reynolds, J. H. ARTMAP: Supervised real-time learning and classification of nonstationary data by a self-organizing neural network. Neural Networks 1991, 4, 565-588.
27. Carpenter, G. A.; Grossberg, S. ART 2: Self-organization of stable category recognition codes for analog input patterns. Appl. Optics 1987, 26, 4919-4930.
28. Carpenter, G. A.; Grossberg, S.; Rosen, D. B. ART 2-A: An adaptive resonance algorithm for rapid category learning and recognition. Neural Networks 1991, 4, 493-504.
29. Carpenter, G. A.; Grossberg, S. ART 3: Hierarchical search using chemical transmitters in self-organizing pattern recognition architectures. Neural Networks 1990, 3, 129-152.
30. Carpenter, G. A.; Grossberg, S.; Rosen, D. B. Fuzzy ART: Fast stable learning and categorization of analog patterns by an adaptive resonance system. Neural Networks 1991, 4, 759-771.
31. Carpenter, G. A.; Grossberg, S.; Markuzon, N.; Reynolds, J. H.; Rosen, D. B. Fuzzy ARTMAP: A neural network architecture for incremental supervised learning of analog multidimensional maps. IEEE Trans. Neural Networks 1992, 3, 698-713.
32. Carpenter, G. A.; Grossberg, S. Pattern Recognition by Self-Organizing Neural Networks; The MIT Press: Cambridge, Massachusetts, 1991; p 691.
33. Kohonen, T. Self-Organization and Associated Memory; Springer-Verlag: Heidelberg, 1989.
34. Kohonen, T. The self-organizing map. Proc. IEEE 1990, 78, 1464-1480.
35. Alpsan, D. In Proceedings of IEEE International Conference on Neural Networks. June 28-July 2, 1994, Volume 6; IEEE: Piscataway, 1994; pp 3512-3515.
36. Kane, J. S.; Paquin, M. J. POPART: Partial optical implementation of adaptive resonance theory 2. IEEE Trans. Neural Networks 1993, 4, 695-702.
37. Caglayan, A. K.; Snorrason, M. In World Congress on Neural Networks. Oregon Convention Center, Portland, Oregon, July 11-15, 1993; Lawrence Erlbaum Associates: Hillsdale, 1993; pp 11-532-11-535.
38. Gonsalves, P. G.; Snorrason, M.; Caglayan, A. K. In World Congress on Neural Networks. Oregon Convention Center, Portland, Oregon, July 11-15, 1993; Lawrence Erlbaum Associates: Hillsdale, 1993; pp II-419-II-422.
39. Snorrason, M.; Caglayan, A. K. In World Congress on Neural Networks. Town & Country Hotel, San Diego, California, USA, June 5-9, 1994; Lawrence Erlbaum Associates: Hillsdale, 1994; pp IV-240-IV-245.
40. Hansch, C.; Leo, A. Substituent Constants for Correlation Analysis in Chemistry and Biology; John Wiley & Sons: New York, 1979.
41. Domine, D.; Devillers, J.; Chastrette, M.; Karcher, W. Non-linear mapping for structure - activity and structure - property modelling. J. Chemometrics 1993, 7, 227-242.