Skip to main content
SpringerLink
Log in

From Chemical Graphs to 3D Molecular Modeling

  • Chapter
From Chemical Topology to Three-Dimensional Geometry

Part of the book series: Topics in Applied Chemistry ((TAPP))

  • 334 Accesses

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 129.00
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 169.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 169.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. A. T. Balaban, ed., Chemical Applications of Graph Theory, Academic Press, New York (1976): (a) Chapter 4, by R. C. Read; (b) Chapter 5, by A. T. Balaban; (c) Chapter 6, by J. Dugundji, P. Gillespie, D. Marquarding, I. Ugi, and F. Ramirez; (d) Chapter 7, by D. H. Rouvray.

    Google Scholar 

  2. N. Trinajstić, Chemical Graph Theory, 2nd ed., CRC Press, Boca Raton, Florida (1992): (a) Chapter 11, p. 275; (b) Chapter 10, p. 225.

    Google Scholar 

  3. E. L. Eliel and S. H. Willen, Stereochemistry of Organic Compounds, John Wiley & Sons, New York (1994).

    Google Scholar 

  4. M. Oki, Angew, Chem. Int. Ed. Engl. 15, 87 (1976).

    Article  Google Scholar 

  5. H. Iwamura and K. Mislow, Acc. Chem. Res. 21, 175 (1988).

    Google Scholar 

  6. C. Uncuta, I. Paun, A. Ghitescu, C. Deleanu, T. S. Balaban, F. Chiraleu, M. D. Gheorghiu, and A. T. Balaban, Tetrahedron Lett. 21, 5645 (1990).

    Google Scholar 

  7. A. T. Balaban, in: Chemical Graph Theory: Introduction and Fundamentals (D. Bonchev and D. H. Rouvray, eds.), Chapter 5, p. 177, Abacus Press/Gordon & Breach, New York (1991).

    Google Scholar 

  8. J. V. Knop, W. R. Müller, K. Szymanski, and N. Trinajstic, Computer Generation of Certaun Classes ofMolecules, Assoc. Chem. & Technol. of Croatia, Zagreb (1985).

    Google Scholar 

  9. R. W. Robinson, F. Harary, and A. T. Balaban, Tetrahedron 32, 355 (1976).

    Article  CAS  Google Scholar 

  10. E. Funck, Z. Elektrochem. 62, 901 (1958).

    CAS  Google Scholar 

  11. A. T. Balaban, Rev. Roum. Chim. 21, 1049 (1976).

    CAS  Google Scholar 

  12. M. Randić Int. J. Quantum Chem. Quantum Biol. Symp. 7, 187 (1980).

    Google Scholar 

  13. S. J. Cyvin, J. Math. Chem. 17, 291 (1995).

    Article  CAS  Google Scholar 

  14. A. T. Balaban, in: Mathematical Chemistry (D. Bonchev and D. H. Rouvray, eds.), Gordon & Breach, New York (1994).

    Google Scholar 

  15. H. Wiener, J. Am. Chem. Soc. 69, 17 (1947).

    CAS  Google Scholar 

  16. H. Hosoya, Bull. Chem. Soc. Jpn. 44, 2332 (1971).

    CAS  Google Scholar 

  17. M. Randić, J. Amer. Chem. Soc. 97, 6609 (1975).

    Google Scholar 

  18. L. B. Kier and L. H. Hall, J. Pharm. Sci. 70, 583 (1981); Molecular Connectivity in Structure-Activity Analysis, Research Studies Press—Wiley, New York (1986); Molecular Connectivity in Chemistry and Drug Research, Academic Press, New York (1976).

    CAS  Google Scholar 

  19. A. T. Balaban, Chem. Phys. Lett. 80, 399 (1982).

    Google Scholar 

  20. A. T. Balaban, Pure Appl. Chem. 55, 199 (1983).

    CAS  Google Scholar 

  21. A. T. Balaban, Math. Chem. (MATCH) 21, 115 (1986).

    CAS  Google Scholar 

  22. A. R. Katritzky and E. V. Gordeeva, 7. Chem. Inf. Comput. Sci. 33, 835 (1993).

    CAS  Google Scholar 

  23. A. T. Balaban, J. Chem. Inf. Comput. Sci. 32, 23 (1992).

    CAS  Google Scholar 

  24. A. T. Balaban, J. Chem. Inf. Comput. Sci. 34, 398 (1994).

    CAS  Google Scholar 

  25. A. T. Balaban, Croat. Chem. Ada 66, 441 (1993).

    Google Scholar 

  26. P. Filip, T. S. Balaban, and A. T. Balaban, J. Math. Chem. 1, 61 (1987).

    Article  CAS  Google Scholar 

  27. A. T. Balaban and T. S. Balaban, J. Math. Chem. 8, 383 (1991).

    Article  CAS  Google Scholar 

  28. Z. Mihalićc and N. Trinajstić J. Mol. Struct. (Theochem.) 232, 65 (1991).

    Google Scholar 

  29. B. Bogdanov, S. Nikolić and N. Trinajstić, J. Math. Chem. 3, 299 (1989); 5, 305 (1990).

    Article  CAS  Google Scholar 

  30. M. Randić, B. Jerman-Blazić, and N. Trinajstić, Comput. Chem. 14, 237 (1990).

    Google Scholar 

  31. A. T. Balaban and P. von Ragué Schleyer, Tetrahedron 34, 3597 (1978).

    Google Scholar 

  32. E. Estrada, 7. Chem. Inf. Comput. Sci. 35, 708 (1995).

    CAS  Google Scholar 

  33. A. T. Balaban and F. Harary, Tetrahedron 24, 2505 (1968).

    CAS  Google Scholar 

  34. A. T. Balaban, Tetrahedron 27, 6115 (1971).

    Article  CAS  Google Scholar 

  35. M. Gordon and W. H. T. Davison, J. Chem. Phys. 20, 428 (1952).

    CAS  Google Scholar 

  36. B. Dzonova-Jerman-Blazić and N. Trinajstić, Comput. Chem. 6. 121 (1982).

    Google Scholar 

  37. J. F. M. Oth and J.-M. Gilles, Tetrahedron Lett. 1968, 6259 (1968).

    Google Scholar 

  38. J. F. M. Oth, G. Anthoine, and J.-M. Gilles, Tetrahedron Lett. 1968, 6265 (1968).

    Google Scholar 

  39. A. T. Balaban, Tetrahedron 25, 2949 (1969).

    Article  CAS  Google Scholar 

  40. A. T. Balaban, Pure Appl. Chem. 54, 1075 (1982).

    CAS  Google Scholar 

  41. A. T. Balaban, M. Banciu, and V. Ciorba, Annulenes, Benzo-, Hetero-, Homo-Derivatives and Their Valence homers, CRC Press, Boca Raton, Florida (1987).

    Google Scholar 

  42. M. Randić and M. Razinger, J. Chem. Inf. Comput. Sci. 35, 140 (1995).

    Google Scholar 

  43. M. Randić in: MATH/CHEM/COMP 1987 (R. C. Lacher, ed.), p. 101, Elsevier, Amsterdam (1988).

    Google Scholar 

  44. M. Randić Stud. Phys. Theor. Chem. 54, 101 (1988).

    Google Scholar 

  45. L. Pogliani, J. Chem. Inf. Comput. Sci. 34, 801 (1994).

    Article  CAS  Google Scholar 

  46. L. B. Kier and L. H. Hall, Pharm. Res. 7, 801 (1990).

    Article  CAS  Google Scholar 

  47. L. Xu, H. Y. Wang, and Q. Su, Comput. Chem. 16, 187 (1992).

    CAS  Google Scholar 

  48. H. P. Schultz, E. S. Schultz, and T. P. Schultz, J. Chem. Inf. Comput. Sci. 35, 864 (1995).

    Article  CAS  Google Scholar 

  49. J. Ivanov, S. Karabunarliev, and O. Mekenyan, J. Chem. Inf. Comput. Sci. 34, 234 (1994).

    Article  CAS  Google Scholar 

  50. A. T. Balaban, O. Mekenyan, and D. Bonchev, J. Comput. Chem. 6, 538 (1985) and subsequent papers in the series.

    CAS  Google Scholar 

  51. M. Randik, A. F. Kleiner, and L. M. DeAlba, J. Chem. Inf. Compui. Sci. 35, 366 (1995).

    Google Scholar 

  52. O. Ivanciuc, T. S. Balaban, and A. T. Balaban, J. Math. Chem. 12, 309 (1993).

    Article  CAS  Google Scholar 

  53. D. Plavsić, S. Nicolić, N. Trinajstić, and and Z. Mihalic, J. Math. Chem. 12, 235 (1993).

    Google Scholar 

  54. I. Ugi, J. Bauer, C. Blomberger, J. Brandt, A. Dietz, E. Fontaun, B. Gruber, A. v. Scholley-Pfab, A. Senff, and N. Stein, J. Chem. Inf. Comput. Sci. 34, 3 (1994).

    Article  CAS  Google Scholar 

  55. I. Ugi, J. Bauer, K. Bley, A. Dengler, A. Dietz, E. Fontain, B. Gruber, R. Herges, M. Knauer, K. Reitsam, and N. Stein, Angew. Chem. Int. Ed. Engl. 32, 201 (1993).

    Article  Google Scholar 

  56. I. Ugi, J. Brandt, J. Friedrich, J. Gasteiger, C. Jochum, P. Lemmen, and W. Schubert, Pure Appl. Chem. 50, 1303 (1978).

    CAS  Google Scholar 

  57. J. Dugundji and I. Ugi, Top. Curr. Chem. 39, 19 (1973).

    CAS  Google Scholar 

  58. A. Dietz, J. Chem. Inf. Comput. Sci. 35, 787 (1995).

    Article  CAS  Google Scholar 

  59. L. H. Hall and L. B. Kier, J. Chem. Inf. Comput. Sci. 35, 1039 (1995).

    CAS  Google Scholar 

  60. L. H. Hall, L. B. Kier, and B. B. Brown, 7. Chem. Inf. Comput. Sci. 35, 1074 (1995).

    CAS  Google Scholar 

  61. L. H. Hall, B. Mohney, and L. B. Kier, Quant. Struct. Act. Relat. 10, 43 (1991); 12, 44 (1993); J. Chem. Inf. Comput. Sci. 31, 76 (1991).

    CAS  Google Scholar 

  62. A. T. Balaban and M. V. Diudea, J. Chem. Inf. Comput. Sci. 33, 421 (1993).

    CAS  Google Scholar 

  63. M. V. Diudea, O. Minauliuc, and A. T. Balaban, 7. Comput. Chem. 12, 527 (1991).

    CAS  Google Scholar 

  64. M. V. Diudea, D. Horvath, and A. Graovac, 7. Chem. Inf. Comput. Sci. 35, 129 (1995).

    CAS  Google Scholar 

  65. M. Kunz, 7. Math. Chem. 13, 145 (1993).

    Google Scholar 

  66. M. Kunz, J. Chem. Inf. Comput. Sci. 34, 957 (1994).

    Article  CAS  Google Scholar 

  67. W. L. Jorgenson, Science 254, 954 (1991).

    Google Scholar 

  68. N. W. Murrall and E. K. Davies, in: Chemical Structures. 11, Springer-Verlag, Berlin (1993); J. Chem. Inf. Comput. Sci. 30, 312 (1990).

    Google Scholar 

  69. O. F. G&üner, D. R. Henry, T. E. Moock, and R. S. Pearlman, Tetrahedron Comput. Methodol. 3, 557 (1990).

    Google Scholar 

  70. O. F. G&üner, D. R. Henry, and R. S. Pearlman, J. Chem. Inf. Comput. Sci. 32, 101 (1992).

    Google Scholar 

  71. D. Clark, P. Willett, and P. Kenny, J. Mol. Graphics 10, 194 (1992).

    CAS  Google Scholar 

  72. D. E. Clark, G. Jones, P. Willett, P. W. Kenny, and R. C. Glen, J. Chem. Inf. Comput. Sci. 34, 197 (1994).

    Article  CAS  Google Scholar 

  73. T. E. Moock, D. R. Henry, A. G. Ozkabak, and M. Alamgir, J. Chem. Inf. Comput. Sci. 34, 184 (1994).

    Article  CAS  Google Scholar 

  74. R. S. Pearlman and A. Rusinko III, Chem. Des. Auto. News 2, l (1987).

    Google Scholar 

  75. D. P. Dolata, A. R. Leach, and K. Proud, J. Comput. Aided Mol. Des. l, 73 (1987).

    Google Scholar 

  76. G. W. A. Milne and J. A. Miller, J. Chem. Inf. Comput. Sci. 26, 154 (1986) and subsequent papers in the same issue.

    CAS  Google Scholar 

  77. M. A. Hendrickson, M. C. Nicklaus, G. W. A. Milne, and D. Zaharevitz, J. Chem. Inf. Comput. Sci. 33, 155 (1993).

    Article  CAS  Google Scholar 

  78. M. C. Nicklaus, G. W. A. Milne, and D. Zaharevitz, J. Chem. Inf. Comput. Sci. 33, 639 (1993).

    Article  CAS  Google Scholar 

  79. G. W. A. Milne, M. C. Nicklaus, J. S. Driscoll, S. Wang, and D. Zaharevitz, J. Chem. Inf. Comput. Sci. 34, 1219 (1994).

    Article  CAS  Google Scholar 

  80. M. A. Johnson and G. M. Maggiora, eds., Concepts and Applications of Molecular Similarity, John Wiley & Sons, New York (1990).

    Google Scholar 

  81. P. A. Bath, A. R. Poirrette, P. Willett, and F. H. Allen, J. Chem. Inf. Comput. Sci. 34, 141 (1994); 35, 714, 1081 (1995).

    Article  CAS  Google Scholar 

  82. M. Petitjean and J.-E. Dubois, J. Chem. Inf. Comput. Sci. 30, 332 (1990); M. Petitjean, J. Chem. Inf. Comput. Sci. 32, 331 (1992).

    Article  CAS  Google Scholar 

  83. R. Nilakantan, N. Bauman, and R. Venkataraghavagan, J. Chem. Inf. Comput. Sci. 33, 79 (1993); R. Sheridan, R. Nilakantan, A. Rusinko III, N. Bauman, K. Haraki, and R. Venkataraghavagan, J. Chem. Inf. Comput. Sci. 29, 255 (1989).

    Article  CAS  Google Scholar 

  84. C. A. Pepperrell and P. Willett, J. Comput. Aided Mol. Des. 5,455 (1991); C. A. Pepperrell, R. Taylor, and P. Willett, Tetrahedron Comput. Methodol. 3, 575 (1990).

    Article  CAS  Google Scholar 

  85. C. A. Pepperrell, Three-Dimensional Chemical Similarity Searching, Research Studies Press-Wiley, New York (1994).

    Google Scholar 

  86. A. R. Poirrette, P. Willett, and F. H. Allen, J. Mol. Graphics 9, 203 (1991); 11, 2 (1993).

    CAS  Google Scholar 

  87. J. R. Ullmann, J. Assoc. Comput. Mach. 16, 31 (1976).

    Google Scholar 

  88. T. Hurst, J. Chem. Inf. Comput. Sci. 34, 190 (1994).

    Article  CAS  Google Scholar 

  89. Y. C. Martin, M. G. Burres, and P. Willett, in: Reviews in Computational Chemistry (K.B. Lipkowitz and D. B. Boyd, eds.), p. 213, VCH Publishers, New York (1990).

    Google Scholar 

  90. J. Van Drie, D. Weininger and Y. Martin, J. Comp. Aided Mol. Des. 3, 225 (1989).

    Google Scholar 

  91. Y. Martin, J. Med. Chem. 35, 2145 (1992); Tetrahedron Comput. Methodol. 3, 15 (1990).

    CAS  Google Scholar 

  92. M. G. Burres, E. Danaher, J. DeLazzer, Y. C. Martin, D. Clark, P. Willett, and P. Kenny, J. Mol. Graphics 10, 194 (1992).

    Google Scholar 

  93. Y. Martin, M. Bures, E. Danaher, J. DeLazzer, in: Trends in QSAR and Molecular Modelling 92 (C. Wermuth, ed.), p. 20, SCOM, Leiden (1993).

    Google Scholar 

  94. Y. C. Martin, M. G. Burres, E. A. Danaher, J. DeLazzer, I. Lico, and P. A. Pavlik, J. Comput. Aided Mol. Des. 7, 83 (1993).

    Article  CAS  Google Scholar 

  95. A. T. Brint and P. Willett, J. Chem. Inf. Comput. Sci. 27, 152 (1987).

    Article  CAS  Google Scholar 

  96. F. S. Kuhl, G. M. Crippen, and D. K. Friesen, J. Comput. Chem. 5, 24 (1984).

    Article  CAS  Google Scholar 

  97. M. T. Bakarat and P. M. Dean, J. Comput. Aided Mol. Des. 5, 107 (1991).

    Google Scholar 

  98. S. Basak, S. Berteisen, and G. D. Grunwald, J. Chem. Inf. Comput. Sci. 34, 270 (1994).

    Article  CAS  Google Scholar 

  99. S. Basak and G. D. Grunwald, J. Chem. Inf. Comput. Sci. 35, 366 (1995).

    Article  CAS  Google Scholar 

  100. A. M. Meyer and W. G. Richards, J. Comput. Aided Mol. Des. 5, 426 (1991).

    Article  Google Scholar 

  101. P. G. Mezey, in: Structure and Dynamics of Molecular Systems (R. Daudel, J.-P. Korb, J.-P. Lemaistre, and J. Maruani, eds.), Reidel, Dordrecht (1985).

    Google Scholar 

  102. P. G. Mezey, Potential Energy Hypersurfaces, Elsevier, Amsterdam (1987).

    Google Scholar 

  103. P. G. Mezey, Shape in Chemistry: An Introduction to Molecular Shape and Topology, VCH Publishers, New York (1993).

    Google Scholar 

  104. P. D. Walker, G. M. Maggiora, M. A. Johnson, J. D. Petke, and P. G. Mezey, J. Chem. Inf. Comput. Sci. 35, 568 (1995).

    Article  CAS  Google Scholar 

  105. A. M. Richard, J. Comput. Chem. 12, 959 (1991).

    Article  CAS  Google Scholar 

  106. R. D. Cramer III, D. E. Patterson, and J. D. Bunce, J. Am. Chem. Soc. 110, 5959 (1988).

    Article  CAS  Google Scholar 

  107. P. Willett, Three-Dimensional Chemical Structure Handling, Research Studies Press-Wiley, New York (1991).

    Google Scholar 

  108. W. T. Wipke and T. M. Dyott, 7. Am. Chem. Soc. 96, 4825, 4834 (1974).

    CAS  Google Scholar 

  109. M. G. Bates, Y. C. Martin, and P. Willett, Top. Stereochem. 21, 467 (1994).

    Google Scholar 

  110. P. Willett, Similarity and Clustering in Chemical Information Systems, Research Studies Press-Wiley, New York (1987).

    Google Scholar 

  111. J. E. Ash, W. A. Warr, and P. Willett, eds., Chemical Structure Systems, Ellis Horwood Chichester (1991).

    Google Scholar 

  112. P. Willett, T. Wilson, and S. F. Reddaway, J. Chem. Inf. Comput. Sci. 31, 225 (1991).

    Article  CAS  Google Scholar 

  113. S. E. Jakes, N. Watts, P. Willett, D. Bawden, and J. S. Fisher, J. Mol. Graphics 5, 41 (1987).

    CAS  Google Scholar 

  114. S. E. Jakes and P. Willett, J. Mol. Graphics 4, 12 (1986).

    CAS  Google Scholar 

  115. D. A. Thorner, D. J. Wild, P. Willett, and P. M. Wright, J. Chem. Inf. Comput. Sci. 36, 900 (1996).

    Article  CAS  Google Scholar 

  116. D. J. Wild and P. Willett, J. Chem. Inf. Comput. Sci. 34, 224 (1994).

    Article  CAS  Google Scholar 

  117. W. C. Herndon and S. H. Bertz, J. Comput. Chem. 8, 367 (1987).

    Article  CAS  Google Scholar 

  118. G. Rum and W. C. Herndon, J. Am. Chem. Soc. 113, 9055 (1991).

    Article  CAS  Google Scholar 

  119. G. Klopman and C. Raychaudhury, J. Chem. Inf. Comput. Sci. 30, 12 (1990).

    Article  CAS  Google Scholar 

  120. G. Klopman and C. Raychaudhury, J. Comput. Chem. 9, 232 (1988).

    Article  CAS  Google Scholar 

  121. J. Greene, S. Kahn, H. Savoj, P. Sprague, and S. Teig, J. Chem. Inf. Comput. Sci. 34, 224 (1994).

    Article  Google Scholar 

  122. P. J. Artimiuk, H. M. Grindley, D. W. Rice, E. C. Ujah, and P. Willett, in: Recent Advances in Chemical Information, R. Soc. Chem. Spec. Publ. No. 120 (H. Collier, ed.), p. 91, Royal Society of Chemistry, Cambridge (1991).

    Google Scholar 

  123. P. J. Artimiuk, E. M. Mitchell, D. W. Rice, and P. Willett, J. Inf. Sci. 15, 287 (1989).

    Google Scholar 

  124. E. M. Mitchell, P. J. Artimiuk, D. W. Rice, and P. Willett, Protein Eng. 4, 39 (1990).

    Google Scholar 

  125. P. J. Artimiuk, P. A. Bath, H. M. Grindley, C. A. Pepperrell, A. R. Poirrette, D. W. Rice, D. A. Thorner, D. J. Wild, P. Willett, A. F. Alien, and R. Taylor, J. Chem. Inf. Comput. Sci. 32, 617 (1992).

    Google Scholar 

  126. H. M. Grindley, P. J. Artimiuk, D. W. Rice, and P. Willett, J. Mol. Biol. 33, 707 (1993).

    Google Scholar 

  127. P. J. Artimiuk, H. M. Grindley, A. R. Poirrette, D. W. Rice, E. C. Ujah, and P. Willett, J. Chem. Inf. Comput. Sci. 34, 54 (1994).

    Google Scholar 

  128. J. S. Richardson, Nature 268, 495 (1977).

    Article  CAS  Google Scholar 

  129. I. Koch, F. Kaden, and J. Selbig, Proteins Struct. Funct. Genet. 12, 314 (1992).

    CAS  Google Scholar 

  130. C. Liang and K. Mislow, J. Am. Chem. Soc. 117, 4201 (1995).

    CAS  Google Scholar 

  131. D. M. Walba, in: Chemical Applications of Topology and Graph Theory (R. B. King, ed.), p.17, Elsevier, Amsterdam (1983); Tetrahedron 41, 316 (1985).

    Google Scholar 

  132. A. T. Balaban, Rev. Roum, Chim. 33, 699 (1988).

    CAS  Google Scholar 

  133. M. Randić, and M. Razinger, J. Chem. Inf. Comput. Sci. 36, 429 (1996).

    Google Scholar 

  134. J. K. Schur, P. Selzer, and J. Gasteiger, J. Chem. Inf. Comput. Sci. 36, 334 (1996).

    Google Scholar 

  135. J. Sadowski and J. Gasteiger, Chem. Rev. 93, 2567 (1993).

    Article  CAS  Google Scholar 

  136. (a) K. Balasubramanian, J. Chem. Inf. Comput. Sci. 32 243 (1995); (b)_J. Chem. Inf. Comput. Sci. 32, 761 (1995).

    Google Scholar 

  137. A. Toropov, A. Toropov, T. Ismailov, and D. Bonchev, J. Chem. Inf. Comput. Sci. (in press).

    Google Scholar 

  138. R. E. Carhart, D. H. Smith, and R. Ventkataraghavan, J. Chem. Inf. Comput. Sci. 25, 64 (1985).

    Article  CAS  Google Scholar 

  139. R. Nilakantan, N. Bauman, J.S. Dixon, and R. Ventkataraghavan, J. Chem. Inf. Comput. Sci. 27, 82 (1987).

    Article  CAS  Google Scholar 

  140. S. K. Kearsley, S. Sallamack, E. M. Fluder, J. D. Androse, R. T. Mosley, and R. P. Sheridan, J. Chem. Inf. Comput. Sci. 36, 118 (1996).

    Article  CAS  Google Scholar 

  141. R. P. Sheridan, M. D. Miller, D. J. Underwood, and S. K. Kearsley, J. Chem. Inf. Comput. Sci. 36, 128 (1996).

    Article  CAS  Google Scholar 

  142. S. K. Kearsley, D. J. Underwood, R. P. Sheidan, and M. D. Miller, J. Comput. Aided Molec. Des. 8, 565 (1994).

    CAS  Google Scholar 

  143. D. J. Wild and P. Willett, J. Chem. Inf. Comput. Sci. 36, 159 (1996).

    Article  CAS  Google Scholar 

  144. F. H. Allen, P. A. Bath, and P. Willett, J. Chem. Inf. Comput. Sci. 32, 261 (1995).

    Google Scholar 

  145. D. E. Clark, M. A. Firth, and C. W. Murray, J. Chem. Inf. Comput. Sci. 36, 137 (1996).

    Article  CAS  Google Scholar 

  146. L. H. Hall and J. B. Fisk, J. Chem. Inf. Comput. Sci. 34, 1184 (1994).

    CAS  Google Scholar 

  147. G. W. A. Milne, S. Wang, and M. C. Nicklaus, J. Chem. Inf. Comput. Sci. 36, 726 (1996).

    CAS  Google Scholar 

  148. C. Cheng, G. Maggiora, M. Lajiness, and M. Johnson, J. Chem. Inf. Comput. Sci. 36, 909 (1996).

    Article  CAS  Google Scholar 

  149. S. C. Basak, V. R. Magnuson, G. J. Niemi, and R. R. Regal, Discrete Appl. Math. 19, 17 (1988).

    Article  Google Scholar 

  150. K. Mislow, Croat. Chem. Acta 69, 485 (1996).

    CAS  Google Scholar 

  151. J. C. Chambron, C. Dietrich, and J. P. Sauvage, Top. Curr. Chem. 165, 131 (1993).

    CAS  Google Scholar 

  152. J. P. Sauvage, Acc. Chem. Res. 23, 319 (1990).

    Article  CAS  Google Scholar 

  153. D. B. Amabilino and J. F. Stoddart, Chem. Rev. 95, 2725 (1995).

    Article  CAS  Google Scholar 

  154. S. S. Tratch and N. S. Zefirov, J. Chem. Inf. Comput. Sci. 36, 448 (1996).

    Article  CAS  Google Scholar 

  155. V. F. R. Jones, Bull. Amer. Math. Soc. 12, 103 (1985).

    Article  Google Scholar 

  156. K. D. Millet, Croat. Chem. Acta 59, 669 (1986); Bull. Amer. Math. Soc. 12, 239 (1985); K. C. Millett, in New Developments of Molecular Chirality (P. Mezey, ed.), Kluwer, Dordrecht (1991); W. B. R. Lickorish and K. C. Millet, Topology 26, 107 (1987); Math. Mag. 61, 3 (1988).

    Google Scholar 

  157. L. H. Kauffman, On Knots, Princeton University Press, Princeton, New Jersey (1987); Trans. Amer. Math. Soc. 318, 417 (1990); Amer. Math. Monthly 95, 195 (1988).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Organic Chemistry Department, Polytechnic University, Bucharest, Romania

    Alexandru T. Balaban

  2. Academia Română, Calea Victoriei 125, 77207, Bucharest, Romania

    Alexandru T. Balaban

Authors
  1. Alexandru T. Balaban
    View author publications

    You can also search for this author in PubMed Google Scholar

Editor information

Editors and Affiliations

  1. Polytechnic University, Bucharest, Romania

    Alexandru T. Balaban

  2. Academia Română, Bucharest, Romania

    Alexandru T. Balaban

Rights and permissions

Reprints and permissions

Copyright information

© 2002 Kluwer Academic Publishers

About this chapter

Cite this chapter

Balaban, A.T. (2002). From Chemical Graphs to 3D Molecular Modeling. In: Balaban, A.T. (eds) From Chemical Topology to Three-Dimensional Geometry. Topics in Applied Chemistry. Springer, Boston, MA. https://doi.org/10.1007/0-306-46907-3_1

Download citation

  • DOI: https://doi.org/10.1007/0-306-46907-3_1

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-0-306-45462-2

  • Online ISBN: 978-0-306-46907-7

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation