Ostensibly there is color, ostensibly sweetness, ostensibly bitterness, but actually only atoms and the void. Galen (Nature and the Greeks, Erwin Schrödinger, 1954)
Chapter PDF
Keywords
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
References
M. A. Johnson, S. C. Basak, and G. Maggiora, Math. Comput. Modeling 11, 630 (1988).
S. C. Basak, V. R. Magnuson, G. J. Niemi, and R. R. Regal, Discrete Appl. Math. 19, 17 (1988).
M. S. Lajiness, in: Computational Chemical Graph Theory (D. H. Rouvray, ed.), pp. 299–316, Nova, New York (1990).
R. E. Carhart, D. H. Smith, and R. Venkalaraghavan, J. Chem. Inf. Comput. Sci. 25, 64 (1985).
S. C. Basak, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, Indian J. Pharmacol. 13, 112 (1981).
S. K. Ray, S. C. Basak, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, Arzneim. Forsch. 32, 322 (1982).
S. C. Basak, S. K. Ray, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, IRCS Med. Sci. 10, 145 (1982).
A. K. Samanta, S. K. Ray, S. C. Basak, and S. K. Bose, Arzneim. Forsch. 32, 1515 (1982).
S. K. Ray, S. C. Basak, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, Indian J. Chem. 20B, 894 (1981).
S. C. Basak, D. P. Gieschen, V. R. Magnuson, and D. K. Harriss, IRCS Med. Sci. 10, 619 (1982).
S. K. Ray, S. C. Basak, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, Arzneim. Forsch. 33, 352 (1983).
S. C. Basak, D. P. Gieschen, D. K. Harriss, and V. R. Magnuson, J. Pharm. Sci. 72, 934 (1983).
S. C. Basak, D.K. Harriss, and V. R. Magnuson, J. Pharm. Sci. 75, 429 (1984).
A. B. Roy, C. Raychaudhury, S. K. Ray, S. C. Basak, and J. J. Ghosh, in: Proceedings of the Fourth European Symposium on Chemical Structure-Biological Activity: Quantitative Approaches (J. C. Deardon, ed.), pp. 75–76, Elsevier, Amsterdam (1983).
S. K. Ray, S. Gupta, S. C. Basak, C. Raychaudhury, A. B. Roy, and J. J. Ghosh, Indian J. Chem. 24B, 1149 (1985).
S. C. Basak, L. J. Monsrud, M. E. Rosen, C. M. Frane, and V. R. Magnuson, Acta Pharm. Jugosl. 36, 81 (1986).
S. C. Basak, B. D. Gute, and L. R. Drewes, Pharm. Res. 13, 775 (1996).
S. C. Basak, Med. Sci. Res. 15, 605 (1987).
S. C. Basak, in: Proceedings of the NATO Advanced Study Institute (ASI) on Pharmacokinetics, Erice, Sicily, April 4–17, 1994, Plenum, New York.
R. Nilakantan, N. Bauman, and R. Venkataraghavan, J. Chem. Inf. Comput. Sci. 31. 527 (1991).
D. E. Needham, I. C. Wei, and P. G. Seybold, J. Am. Chem. Soc. 110. 4186 (1988).
A. T. Balaban, Chem. Phys. Lett. 89, 399 (1982).
A. T. Balaban, Pure Appl. Chem. 55, 199 (1983).
A. T. Balaban, MATCH 21, 115(1986).
A. T. Balaban, S. C. Basak, T. Colburn, and G. D. Grunwald, J. Chem. Inf. Comput. Sci. 34, 1118 (1994).
A. T. Balaban, J. Chem. Inf. Comput. Sci. 35, 339 (1995).
S. C. Basak, G. J. Niemi, and G. D. Veith, in: Computational Chemical Graph Theory (D. H. Rouvray, ed.), p. 235, Nova, New York (1990).
S. C. Basak and G. D. Grunwald, J. Chem. Inf. Comput. Sci. 35, 366 (1995).
S. C. Basak and G. D. Grunwald, New J. Chem. 19, 231 (1995).
A. T. Balaban, S. Bertelsen, and S. C. Basak, Math. Chem. 30, 55 (1994).
S. C. Basak, G. J. Niemi, and G. D. Veith, J. Math. Chem. 4, 185 (1990).
S. C. Basak, G. J. Niemi, and G. D. Veith, Math. Comput. Modelling 14, 511 (1990).
S. C. Basak, G. J. Niemi, and G. D. Veith, J. Math. Chem. 7, 243 (1991).
D. Bonchev and N. Trinajsti, J. Chem. Phys. 67, 4517 (1977).
M. Randieć, J. Am. Chem. Soc. 97, 6609 (1975).
C. Raychaudhury, S. K. Ray, J. J. Ghosh, A. B. Roy, and S. C. Basak, J. Comput. Chem. 5, 581 (1984).
D. H. Rouvray and R. B. Pandey, J. Chem. Phys. 85, 2288 (1986).
D. H. Rouvray, New Sci. May, 35 (1993).
K. Balasubramanian, SAR QSAR Environ. Res. 2, 59 (1994).
M, Randić, Int. J. Quantum Chem. Quant. Biol. Symp. 11, 137 (1984).
S. C. Basak, D. P. Gieschen, and V. R. Magnuson, Environ. Toxicol. Chem. 3, 191 (1984).
S. C. Basak, C. M. Frane, M. E. Rosen, and V. R. Magnuson, IRCS Med. Sci. 14, 848 (1986).
S. C. Basak, Med. Sci. Res. 16, 281 (1988).
G. J. Niemi, S. C. Basak, and G. D. Veith, in: Envirotech Vienna: Proceedings of the First Conference of the International Society of Environmental Protection (K. Zirm and J. Mayer, eds.), pp. 57–68. W. B. Druck Gmbh and Co., Reiden, Austria (1989).
G. J. Niemi, S. C. Basak, G. D. Veith, and G. D. Grunwald, Environ. Toxicol. Chem. 11, 893 (1992).
S. C. Basak, S. Bertelsen, and G. D. Grunwald, Toxicol. Lett. 79, 239 (1995).
S. C. Basak and G. D. Grunwald, SAR QSAR Environ. Res. 2, 289 (1994).
S. C. Basak and G. D. Grunwald, in: Proceeding of the XVI International Cancer Congress (R. S. Rao, M. G. Deo, and L. D. Sanghvi, eds.), pp. 413–416, Monduzzi, Bologna, Italy (1995).
S. C. Basak and G. D. Grunwald, SAR QSAR Environ. Res. 3, 265 (1995).
S. C. Basak and G. D. Grunwald, Chemosphere 31, 2529 (1995).
T. Colburn, D. Axtell, and S. C. Basak, Mutat. Res. (in preparation).
S. C. Basak, in: Practical Applications of Quantitative Structure-Activity Relationships (QSAR) in Environmental Chemistry and Toxicology (W. Karcher and J. Devillers, eds.), pp. 83–103, Kluwer Academic, Dordrecht (1990).
S. C. Basak, G. D. Grunwald, G. E. Host, G. J. Niemi, and S. Bradbury, Environ. Toxicol. Chem. (in preparation).
C. Mansch, Adv. Pharmacol. Chemother. 13, 45 (1975).
C. M. Auer, J. V. Nabholz, and K. P. Baetcke, Environ. Health Perspect. 87, 183 (1990).
J. C. Arcos, Environ. Sci. Technol. 21, 743 (1987).
U. Burkert and N. L. Allinger. Molecular Mechanics, ACS Monograph 177, American Chemical Society, Washington, DC (1982).
W. G. Richards, Quantum Pharmacology, Butterworths, London (1977).
A. Verloop, W. Hoogenstraaten, and J. Tipker, in: Drug Design, Vol. VII (E. J. Ariens, ed.), pp. 165–207, Academic Press, New York (1976).
M. J. Kamlet, R. M. Doherty, G. D. Veith, R. W. Taft, and M. H. Abraham, Environ. Sci. Technol. 20, 690 (1986).
I. Moriguchi and Y. Kanada, Chem. Pharm. Bull. 25, 926 (1977).
M. Bunge, Methods, Models and Matter, Reidel, Dordrecht (1973).
F. Harary, Graph Theory, Addison-Wesley, Reading, Massachusetts (1969).
N. Trinajstić, Chemical Graph Theory, CRC Press, Boca Raton, Florida (1983).
I. S. Dmitriev, Molecules Without Chemical Bonds, Mir Publishers, Moscow (1981).
M. Randić, in: Concepts and Applications ofMolecular Similarity (M. A. Johnson and G. M. Maggiora, eds.), pp. 77–145, John Wiley & Sons, New York (1990).
C. Raychaudhury, S. K. Ray, J. J. Ghosh, A. B. Roy, and S. C. Basak, J. Comput. Chem. 5, 58l (1984).
A. Sabljic and N. Trinajstić, Acta Pharm. Jugosl. 31, 189 (1981).
O. Mekenyan, S. Dimitrov, and D. Bonchev, Eur. Polym. J. 19, 1185 (1983).
A. T. Balaban, N. Joshi, L. B. Kier, and L. H. Hall, J. Chem. Inf. Comput. Sci. 32, 233 (1992).
M. V. Duudea, O. Minailiuc, and A. T. Balaban, J. Comput. Chem. 12, 527 (1991).
A. T. Balaban, Theor. Chim. Acta 53, 355 (1979).
P. A. Filip, T. S. Balaban, and A. T. Balaban, J. Math. Chem. 1, 61 (1987).
A. T. Balaban and V. Feroiu, Rep. Mol. Theory 1, 133 (1990).
E. J. Kupchik, Quant. Struct. Act. Relat. 7, 57 (1988).
L. Pogliani, J. Phys. Chem. 97, 6731 (1993).
L. B. Kier and L. H. Hall, Molecular Connectivity in Structure-Activity Analysis, Research Studies Press, New York (1986).
S. C. Basak and G. D. Grunwald, Math. Modelling Sci. Comput. 2, 735 (1993).
D. Bonchev and N. Trinajstić, Int. J. Quantum Chem. 12, 293 (1978).
S. C. Basak, B. D. Gute, and S. Ghatak, J. Chem. Inf. Comput. Sci. (submitted for publication).
S.C. Basak and V. R. Magnuson, Arzneim. Forsch. 33, 501 (1983).
J. V. Soderman, CRC Handbook of Identified Carcinogens and Noncarcinogens: Carcinogenicity-Mutagenicity Database, Vol. I, CRC Press, Boca Raton, Florida (1982).
S. C. Basak, C. M. Frane, M. E. Rosen, and V. R. Magnuson, Med. Sci. Res. 15, 887 (1987).
V. R. Magnuson, D. K. Harriss, and S. C. Basak, in: Studies in Physical and Theoretical Chemistry (R. B. King, ed.), pp. 178–191, Elsevier, Amsterdam (1983).
F. C. Smeeks and P. C. Jurs, Theor. Chim. Acta 233, 111 (1990).
Y. Gao and H. Hosoya, Bull. Chem. Soc. Jpn. 61, 3093 (1988).
H. Wiener, J. Am. Chem. Soc. 69, 17 (1947).
J. R. Platt, J. Chem. Phys. 15, 419 (1947).
L. H. Hall and L. B. Kier, Tetrahedron 33, 1953 (1977).
L. Pogliani, J. Phys. Chem. 99, 925 (1995).
W. J. Boecklen and G. J. Niemi, SAR QSAR Environ. Res. 2, 79 (1994).
A. T. Balaban and C. Catana, SAR QSAR Environ. Res. 2, 1 (1994).
S. P. Gupta and P. Singh, Bull. Chem. Soc. Jpn. 52, 2745 (1979).
M. Randić, New J. Chem. 15, 517 (1991).
R. H. Rohrbaugh and P. C. Jurs, Anal. Chem. 60, 2249 (1988).
D. K. Pal, S. K. Purkayaastha, C. Sengupta, and A. U. De, Indian J. Chem. 31, 109 (1992).
D. H. Rouvray and W. Tatong, Int. J. Environ. Stud. 33, 247 (1989).
D. H. Rouvray and W. Tatong, Z. Naturforsch. 41, 1238 (1986).
G. J. Niemi, R. R. Regal, and G. D. Veith, ACS Symp. Ser. 292, 148 (1985).
I. Lukovits. J. Chem. Soc. Perkin Trans. 2, 1667 (1988).
G. J. Niemi, G. D. Veith, R. R. Regal, and D. D. Vaishnav, Environ. Toxicol. Chem. 6, 515 (1987).
V. K. Gombar and K. Enslein, in: Applied Mu/tivariate Analysis in SAR and Environmental Studies (J. Devillers and W. Karcher, eds.), pp. 377–414, Kluwer Academic, Dordrecht (1991).
B. W. Blake, K. Enslein, V. K. Gombar, and H. H. Borgstedt, Mutat. Res. 241, 261 (1990).
T. Okuyama, Y. Miyashita, S. Kanaya, H. Katsumi, S. Sasaki, and M. Randic, J. Comput. Chem. 9, 636 (1988).
C. L. Wilkins and M. Randić, Theor. Chim. Acta 58, 45 (1980).
M. Randić and N. Trinajsti, MATCH 13, 271 (1982).
M. Randić, in: Molecular Basis of Cancer, Part A; Macromolecular Structure, Carcinogens, and Oncogenes (R. Rein, ed.), pp. 309–318, Alan R. Liss, New York (1985).
S. C. Basak, S. Bertelsen, and G. D. Grunwald, J. Chem. Inf. Comput. Sci. 34, 270 (1994).
A. Leo and D. Weininger, CLOGP Version 3.2 User Reference Manual, Medicinal Chemistry Project, Pomona College. Claremont, California (1984).
P. Willett. J. Chem. Inf. Comput. Sci. 23, 22 (1983).
P. Willett and V. Winterman, Quant. Struct. Act. Relat. 5, 18 (1986).
P. Willett, in: Concepts and Applications of Molecular Similarity (M. A. Johnson and G. M. Maggiora, eds.), pp. 43–63, John Wiley & Sons, New York (1990).
G. M. Downs and P. Willett, in: Applied Multivariate Analysis in SAR and Environmental Studies (J. Devillers and W. Karcher, eds.), pp 247–279, Kluwer Academic, Dordrecht (1991).
P. A. Bath, A. R. Andrew, and P. Willett, J. Chem. Inf. Comput. Sci. 34, 141 (1994).
R. D. Brown. G. Jones, and P. Willett, J. Chem. Inf. Comput. Sci. 34, 63 (1994).
S. C. Basak, B. D. Gute, and G. D. Grunwald, Croat, Chem. Acta 69 (1996) (in press).
J. E. Amoore, Nature 214, 1095 (1967).
M. Charton. Top. Curr. Chem. 114, 107 (1983).
B. Bogdanov, S. Nikolić, and N. Trinajstić, J. Math. Chem. 3, 299 (1989).
R. P. Bhatnagar, P. Singh, and S. P. Gupta, Indian J. Chem. 19B, 780 (1980).
R. D. Cramer III, D. E. Patterson, and J. D. Bunce, J. Am. Chem. Soc. 110, 5959 (1988).
O. Mekenyan, D. Bonchev, and N. Trinajstić, Int. J. Quantum Chem. 18, 369 (1980).
W. Karcher, Spectral Atlas of Polycyclic Aromatic Hydrocarbons, Vol. 2, pp. 16–19, Kluwer Academic, Dordrecht (1988).
A. K. Debnath, G. Debnath, A. J. Shusterman, and C. Hansch, Environ. Mol. Mutagen. 19, 37 (1992).
S.C. Basak, D. K. Harriss, and V. R. Magnuson, polly 2.3, copyright by the University of Minnesota (1988).
C. E. Shannon, Bell Syst. Tech. J. 27, 379 (1948).
R. Sarkar, A. B. Roy, and R. K. Sarkar, Math. Biosci. 39, 379 (1978).
A. B. Roy, S. C. Basak, D. K. Harriss, and V. R. Magnuson. in: Mathematical Modelling in Science and Technology (X. J. R. Avula, R. E. Kalman, A. I. Liapis, and E. Y. Rodin, eds.), pp. 745–750, Pergamon Press, Elmsford, New York (1984).
S. C. Basak, A. B. Roy, and J. J. Ghosh, in: Proceedings of the Second International Conference on Mathematical Modelling, Vol. II (X. J. R. Avula, R. Bellman, Y. L. Luke, and A. K. Rigler, eds.), pp. 851–856, University of Missouri, Rolla(1980).
Tripos Associates, Inc., sybylVersion 6.1. Tripos Associates. Inc., St. Louis, Missouri (1994).
Tripos Associates, Inc., concord Version 3.0.1, Tripos Associates, Inc., St. Louis, Missouri (1993).
S. C. Basak, h-bond: A Programtor Calculating Hydrogen Bonding Parameter. University of Minnesota. Duluth (1988).
Y.-C. Ou, Y. Ouyang, and E. J. Lien, J. Mol. Sci. 4, 89 (1986).
SAS Institute. Inc., SAS/STAT User’s Guide. Release 6.03 Edition. SAS Institute, Inc., Cary, North Carolina (1988).
R. R. Hocking, Biometrics 32, 1 (1976).
S. Weisberg, Applied Linear Regression, John Wiley & Sons, New York (1980).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2002 Kluwer Academic Publishers
About this chapter
Cite this chapter
Basak, S.C., Grunwald, G.D., Niemi, G.J. (2002). Use of Graph-Theoretic and Geometrical Molecular Descriptors in Structure-Activity Relationships. 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_4
Download citation
DOI: https://doi.org/10.1007/0-306-46907-3_4
Publisher Name: Springer, Boston, MA
Print ISBN: 978-0-306-45462-2
Online ISBN: 978-0-306-46907-7
eBook Packages: Springer Book Archive