Exhaustive enumeration of molecular substructures

Journal of Computational Chemistry

Volumn 18, Issue 1, 1997, Pages 86-107

  Bone, Richard G A ^a   Villar, Hugo O ^a  

^a Terrapin Technologies Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0003005323     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970115)18:1<86::AID-JCC9>3.0.CO;2-W     Document Type: Article

References (38)

1. N. A. B. Gray, Computer-Assisted Structure Elucidation, Wiley-Interscience, New York, 1986.
2. E. J. Corey and W. T. Wipke, Science, 166, 178 (1969).
3. A. Panaye, J.-P. Doucet, and B. T. Fan, J. Chem. Inf. Comp. Sci., 33, 258 (1993).
4. G. Klopman, J. Am. Chem. Soc., 106, 7315 (1984).
5. G. Klopman, J.-Y. Li, S. Wang, and M. Dimayuga, J. Chem. Inf. Comp. Sci., 34, 752 (1994).
6. J. Gasteiger, W. Hanebeck, and K.-P. Schulz, J. Chem. Inf. Comp. Sci., 32, 264 (1992).
7. G. Klopman and M. I. Dimayuga, J. Comp.-Aided Molec. Des., 4, 117 (1990).
8. D. F. V. Lewis, In Reviews in Computational Chemistry III, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1992.
9. P. Willett, J. Chem. Inf. Comp. Sci., 23, 22 (1983).
10. M. A. Gallop, R. W. Barrett, W. J. Dowler, S. P. A. Fodor, and E. M. Gordon, J. Med. Chem., 37, 1233 (1994).
11. M. A. Gallop, R. W. Barrett, W. J. Dowler, S. P. A. Fodor, and E. M. Gordon, J. Med. Chem., 37, 1385 (1994).
12. M. H. Lyttle, Drug Dev. Res., 35, 230 (1995).
13. E. J. Martin, J. M. Blaney, M. A. Siani, D. C. Spellmeyer, A. K. Wong, and W. H. Moos, J. Med. Chem., 38, 1431 (1995).
14. L. M. Kauvar, D. L. Higgins, H. O. Villar, J. R. Sportsman, A. Engqvist-Goldstein, R. Bukar, K. E. Bauer, H. Dilley, and D. M. Rocke, Chem. Biol., 2, 107 (1995).
15. R. N. Zuckerman, Curr. Opin. Struct. Biol., 3, 580 (1993).
16. B. A. Bunin and J. A. Ellman, J. Am. Chem. Soc., 114, 10997 (1992).
17. F. Harary, Graph Theory, Addison-Wesley, Reading, MA (1972).
18. 17
19. J. R. Ullmann, J. Assoc. Comput. Mach., 23, 31 (1976).
20. J. M. Barnard, J. Chem. Inf. Comp. Sci., 33, 532 (1993).
21. R. G. A. Bone, RAPTOR, Terrapin Technologies (1995).
22. A. Dalby, J. G. Nourse, W. D. Hounshell, A. K. I. Gushurst, D. L. Grier, B. A. Leland, and J. Laufer, J. Chem. Inf. Comp. Sci., 32, 244 (1992).
23. ISIS/Base 1.2.1, Molecular Design Limited, San Leandro, CA (1995).
24. G. M. Downs, V. J. Gillet, J. D. Holliday, and M. F. Lynch, J. Chem. Inf. Comp. Sci., 29, 172 (1989).
25. 17,26 In this way, the symmetry group of the graph is the automorphism group. There is not necessarily a one-to-one correspondence between elements of the automorphism group and elements of a point group.
26. M. I. Davis and M. L. Ellzey, Jr., J. Comput. Chem., 4, 267 (1983).
27. H. O. Villar and L. M. Kauvar, FEBS Lett., 349, 125 (1994).
28. T. Carell, E. A. Wintner, A. Bashir-Hashemi, and J. Rebek, Jr., Angew. Chem. Int. Ed. Engl., 33, 2059 (1994).
29. T. Carell, E. A. Wintner, and J. Rebek, Jr., Angew. Chem. Ed. Engl., 33, 2061 (1994).
30. T. Carell, E. A. Wintner, A. J. Sutherland, J. Rebek, Y. M. Dunayevskiy, and P. Vouros, Chem. Biol., 2, 171 (1995).
31. G. Polya, Acta Math., 68, 145 (1937).
32. M. Randic, J. Am. Chem. Soc., 97, 6609 (1975).
33. H. Hosoya, Bull. Chem. Soc. Jpn., 44, 2332 (1971).
34. H. P. Schultz, J. Chem. Inf. Comp. Sci., 20, 227 (1989).
35. M. Randic, J. Chem. Inf. Comp. Sci., 24, 164 (1984).
36. L. B. Keir and L. H. Hall, Molecular Connectivity in Structure-Activity Analysis, Research Studies Press Ltd., John Wiley & Sons, New York, 1986.
37. S. C. Basak, In Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology, W. Karcher and J. Devillers, Eds., 1990, ECSC, Brussels & Luxembourg, p. 83.
38. C. A. James and D. Weininger, Daylight Theory Manual, Daylight Software 4.41, Daylight Chemical Information Systems, Inc. (1995), Irvine, California.