Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

Journal of the American Chemical Society

Volumn 117, Issue 29, 1995, Pages 7769-7775

  Wagener, Markus ^a   Sadowski, Jens ^a   Gasteiger, Johann ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0028851251     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00134a023     Document Type: Article

References (37)

1. Hopfinger, A. J. J. Am. Chem. Soc. 1980, 102, 7196–7206.
2. Hopfinger, A. J. J. Med. Chem. 1983, 26, 990–996.
3. Good, A. C.; So, S.; Richards, W. G. J. Med. Chem. 1993, 36, 433–438.
4. Cramer, R. D., III; Patterson, D. E.; Bunce, J. D. J. Am. Chem. Soc. 1988, 110, 5959–5967.
5. Kearsley, S. K.; Smith, G. M. Tetrahedron Comput. Methodol. 1990, 3, 615.
6. Good, A. C.; Hodgkin, E. E.; Richards, W. G. J. Chem. Inf. Comput. Sci. 1992, 32, 188–191.
7. Manaut, M.; Sanz. F.; Jose, J.; Milesi, M. J. Comput.-Aided Mol. Des. 1991, 5, 371–380.
8. Safe, S. Annu. Rev. Pharmacol. Toxicol. 1986, 26, 371—399.
9. Safe, S. Crit. Rev. Toxicol. 1990, 21, 51–88.
10. Bandiera, S.; Safe, S.; Okey, A. B. Chem.-Biol. Interact. 1982, 39, 259–277.
11. Cliff, A. D.; Ord, J. K. Spatial Autocorrelation; Pion Limited; London. 1973.
12. Van Heel, M. J. Mol. Biol. 1991, 220, 877–887.
13. Moreau, G.: Broto, P. Nouv. J. Chim 1980, 4, 359–360.
14. Moreau, G.; Broto, P. Nouv. J. Chim. 1980, 4, 757–764.
15. Zakarya, D.; Tiyal. F.; Chastrette, M. J. Phys. Org. Chem. 1993, 6, 574–582.
16. Broto, P.; Moreau. G.; Vandycke, C. Eur. J. Med. Chem. Chim. Ther. 1984, 19, 66–70.
17. Grassy, G.; Lahana. R. In: Trends in QSAR and Molecular Modelling ’92. Proceedings of the 9th Symposium on Structure-Activity-Relationships: QSAR and Molecular Modelling; Wermuth. C. G., Ed.; ESCOM: Leiden. 1993: pp 216–219.
18. Clementi, S.; Cruciani, G.; Riganelli. D.: Valigi. R.: Costantino, G.; Baroni, M.; Wold. S. Pharm. Pharmacol. Lett. 1993, 3, 5—8.
19. Connolly, M. L. J. Appl. Crystallogr, 1983, 16, 548—558.
20. Dunn, J. F.; Nisula, B. C.; Rodbard, D. J. Crin. Endocrin. Metab. 1981, 53, 58–68.
21. Mickelson, K. E.; Forsthoefel, J.; Westphal, U. Biochemistry 1981, 20, 6211–6218.
22. Sadowski, J.; Gasteiger, J. Chem. Rev. 1993, 93, 2567—2581.
23. Sadowski, J.; Gasteiger, J.; Klebe, G. J. Chem. Inf. Comput. Sci. 1994, 34, 1000–1008.
24. Defaye, G.; Basset, M.; Monnier, N.; Chambaz, E. M. Biochim. Biophys. Acta 1980, 623, 280–294.
25. Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219—3228.
26. Gasteiger, J.; Sailer, H. Angew. Chem. 1985, 97, 699—701;
27. Angew. Chem., Int. Ed. Engl. 1985, 24, 687–689.
28. Zupan, J.: Gasteiger, J. Neural Networks for Chemists—An Introduction; VCH: Weinheim, 1993.
29. Gasteiger. J.; Zupan. J. Angew. Chem. 1993, 105, 510-536;
30. Angew. Chem., Int. Ed. Engl. 1993, 32, 503–527.
31. Kohonen, T. Self-Organization and Associative Memory. 3rd ed.; Springer: Berlin. 1989.
32. Simon. V.; Gasteiger. J.; Zupan, J. J. Am. Chem. Soc. 1993, 115, 9148–9159.
33. Gasteiger. J., Li, X.; Uschold, A. J. Mol. Graphics 1994, 12, 90–97.
34. Runielhart, D. E.: Hinton. G. E.: Williams. R. J. In Parallel Distributed Processing: Explorations in the Microstructure of Cognition; MIT Press: Cambridge, MA, 1986.
35. Waller, C. L.; McKinney, J. D. J. Med. Chem. 1992, 35, 3660–3666.
36. Ghose, A. K.; Crippen, G. M. J. Comp. Chem. 1986, 7, 565—577.
37. Heiden, W.; Moeckel, G.; Brickmann, J. J. Comput.-Aided Mol. Des. 1993, 7, 503–514.