Discrete pattern recognition by fitting onto a continuous function

Journal of Computational Chemistry

Volumn 18, Issue 15, 1997, Pages 1875-1892

  Cossé Barbi, Aliette ^a   Raji, Mourad ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0242642878     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19971130)18:15<1875::AID-JCC4>3.0.CO;2-L     Document Type: Article

References (46)

1. P. Ehrlich and J. Morgenroth, On Haemolysis: Third Communication. The Collected Papers of Paul Ehrlich, Vol. 1, F. Himmelweit, Ed., Pergamon Press, London, 1956, p. 205; L. B. Kier, Molecular Orbital Theory in Drug Research, Academic Press, New York, 1971.
2. P. Ehrlich and J. Morgenroth, On Haemolysis: Third Communication. The Collected Papers of Paul Ehrlich, Vol. 1, F. Himmelweit, Ed., Pergamon Press, London, 1956, p. 205; L. B. Kier, Molecular Orbital Theory in Drug Research, Academic Press, New York, 1971.
3. F. H. Allen, O. Kennard, and R. Taylor, Acc. Chem. Res., 16, 146 (1983).
4. E. E. Abola, F. C. Bernstein, and T. F. Koetzle, The Protein Data Bank in the Role of Data in Scientific Progress, P. S. Glaeser, Ed., Elsevier, New York, 1985.
5. R. S. Pearlman, Concord User's Manual, Tripos Associates, St. Louis, MO, 1987; R. S. Pearlman, Chem. Des. Automat. News, 2, 1 (1987).
6. R. S. Pearlman, Concord User's Manual, Tripos Associates, St. Louis, MO, 1987; R. S. Pearlman, Chem. Des. Automat. News, 2, 1 (1987).
7. C. Hansch and T. Fujita, J. Am Chem. Soc., 86, 1616 (1964).
8. L. Hammett, Physical Organic Chemistry, McGraw-Hill, New York, 1970.
9. P. Gund, W. T. Wipke, and R. Langridge, Proc. Int. Conf. Comput. Chem. Res. Edu., Ljubljana, 1973, p. 33; P. Gund, W. T. Wipke, and R. Langridge, Comput. Chem. Res. Edu. Technol., 3, 5 (1974).
10. P. Gund, W. T. Wipke, and R. Langridge, Proc. Int. Conf. Comput. Chem. Res. Edu., Ljubljana, 1973, p. 33; P. Gund, W. T. Wipke, and R. Langridge, Comput. Chem. Res. Edu. Technol., 3, 5 (1974).
11. N. L. Allinger, Pharmacology and the Future of Man, Vol. 5, Proceedings of the Fifth International Congress, R. A. Maxwell, Ed., Karger, Basel, 1972, p. 57.
12. A. Y. Meyer and W. G. Richards, J. Comput.-Aid. Mol. Des., 5, 427 (1991).
13. M. Petitjean, J. Comput. Chem., 16, 80 (1995).
14. R. Carbo, L. Leyda, and M. Arnau, Int. J. Quant. CHem., 17, 1185 (1980); R. Carbo and L. Domingo, Int. J. Quant. Chem., 32, 517 (1987).
15. R. Carbo, L. Leyda, and M. Arnau, Int. J. Quant. CHem., 17, 1185 (1980); R. Carbo and L. Domingo, Int. J. Quant. Chem., 32, 517 (1987).
16. E E. Hodgkin and W. G. Richards, Int. J. Quant. Chem. Quant. Biol. Symp., 14, 105 (1987); C/ Burt, W. G. Richards, and P. Huxley, J. Comput. Chem., 11, 1139 (1990); A. C. Good, E. E. Hodgkin, and W. G. Richards, J. Chem. Inf. Comput. Sci., 32, 188 (1992).
17. E E. Hodgkin and W. G. Richards, Int. J. Quant. Chem. Quant. Biol. Symp., 14, 105 (1987); C/ Burt, W. G. Richards, and P. Huxley, J. Comput. Chem., 11, 1139 (1990); A. C. Good, E. E. Hodgkin, and W. G. Richards, J. Chem. Inf. Comput. Sci., 32, 188 (1992).
18. E E. Hodgkin and W. G. Richards, Int. J. Quant. Chem. Quant. Biol. Symp., 14, 105 (1987); C/ Burt, W. G. Richards, and P. Huxley, J. Comput. Chem., 11, 1139 (1990); A. C. Good, E. E. Hodgkin, and W. G. Richards, J. Chem. Inf. Comput. Sci., 32, 188 (1992).
19. A. M. Lesk, Commun. ACM, 22, 219 (1974).
20. S. E. Jakes, N. Watts, P. Willett, D. Bawden, and J. D. Fischer, J. Mol. Graph., 5, 41 (1987).
21. V. Golender and A Rozenblit, Logical and Combinatorial Algorithms for Drug Design, Research Studies Press, Letchworth, UK, 1983.
22. F. S. Kuhl, G. M. Crippen, and D. K. Friesen, J. Comput. Chem., 5, 24 (1984).
23. A. T. Brint and P. Willett, J. Mol. Graph., 5, 49 (1987).
24. J. R. Ullman, J. ACM, 16, 31 (1976).
25. D. J. Danziger and P. M. Dean, J. Theor. Biol., 116, 215 (1985).
26. E. Feuilleaubois, V. Fabart, and J. P. Doucet, SAR and QSAR in Environ. Res., 1, 97 (1993).
27. M. T. Barakat and P. M. Dean, J. Comput.-Aided Mol. Des. 4, 295 (1990).
28. P. G. Ciarlet, Introduction à l'analyse numérique matricielle et à l'optimisation, Masson, Paris, 1994.
29. J. Broyden, J. Inst. Math. Appl., 6, 222 (1970); R. Fletcher, Comput. J., 13, 317 (1970); B. Goldfarb, Math. Comp., 24, 23 (1970); D. F. Shanno, Math. Comp., 24, 647 (1970).
30. J. Broyden, J. Inst. Math. Appl., 6, 222 (1970); R. Fletcher, Comput. J., 13, 317 (1970); B. Goldfarb, Math. Comp., 24, 23 (1970); D. F. Shanno, Math. Comp., 24, 647 (1970).
31. J. Broyden, J. Inst. Math. Appl., 6, 222 (1970); R. Fletcher, Comput. J., 13, 317 (1970); B. Goldfarb, Math. Comp., 24, 23 (1970); D. F. Shanno, Math. Comp., 24, 647 (1970).
32. J. Broyden, J. Inst. Math. Appl., 6, 222 (1970); R. Fletcher, Comput. J., 13, 317 (1970); B. Goldfarb, Math. Comp., 24, 23 (1970); D. F. Shanno, Math. Comp., 24, 647 (1970).
33. Y. Lin, M. Risk, S. M. Ray, D. Van Engen, J. Clardy, J. Golik, J. C. James, and K. Nakanishi, J. Am. Chem. Soc., 103, 6773 (1981).
34. G. Dodin and C. Cordier, personal communication.
35. R. Lavery, H. Sklenar, K. Zakrzewska, and B. Pullman, J. Biomol. J. Struct. Dynam., 3, 989 (1986); R. Lavery, Structure and Expression, Vol. 3, W. K. Olson, R. H. Sarma, M. H. Sarma, and M. S. Sundaraligam, Eds., Adenine Press, New York, 1988, p. 191.
36. R. Lavery, H. Sklenar, K. Zakrzewska, and B. Pullman, J. Biomol. J. Struct. Dynam., 3, 989 (1986); R. Lavery, Structure and Expression, Vol. 3, W. K. Olson, R. H. Sarma, M. H. Sarma, and M. S. Sundaraligam, Eds., Adenine Press, New York, 1988, p. 191.
37. A. Rassat, C. R. Acad. Sci., Paris, 299 (Série II), 53 (1984).
38. F. Hausdorff, Set Theory, 2nd Ed., Chelsea Publishing, New York, 1962, p. 166.
39. G. Dodin, J. M. Kühnel, P. Demerseman, and J. Kotzyba, Anti-Cancer Drug Des., 8, 416 (1993); G. Dodin, B. Bourliataud, C. Cordier, and J. P. Blais, J. Org. Chem., 61, 2561 (1996).
40. G. Dodin, J. M. Kühnel, P. Demerseman, and J. Kotzyba, Anti-Cancer Drug Des., 8, 416 (1993); G. Dodin, B. Bourliataud, C. Cordier, and J. P. Blais, J. Org. Chem., 61, 2561 (1996).
41. M. Poncin, B. Hartmann, and R. Lavery, J. Mol. Biol., 226, 775 (1992).
42. P. M. Dean and P. L. Chau, J. Mol. Graph., 5, 152 (1987).
43. J. J. Hopfield, Biol. Cybernet. 52, 141 (1985); J. J. Hopfield, Proc. Natl. Acad. Sci. USA, 81, 3088 (1984).
44. J. J. Hopfield, Biol. Cybernet. 52, 141 (1985); J. J. Hopfield, Proc. Natl. Acad. Sci. USA, 81, 3088 (1984).
45. B. Mille, J. Biophys. 15, 615 (1975).
46. C. Kao and S. E. Walker, J. Physiol. (Lond), 323, 619 (1982).