Superpendentic index: A novel topological descriptor for predicting biological activity

Journal of Chemical Information and Computer Sciences

Volumn 39, Issue 2, 1999, Pages 272-277

  Gupta, S ^a   Singh, M ^a   Madan, A K ^b  

^a PUNJABI UNIVERSITY   (India)

^b MAHARSHI DAYANAND UNIVERSITY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIULCER AGENT; ENZYME INHIBITOR; GUANIDINE DERIVATIVE; HYDROGEN POTASSIUM ADENOSINE TRIPHOSPHATASE; THIAZOLE DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; DRUG ANTAGONISM; ENZYMOLOGY; HUMAN; IN VITRO STUDY; STATISTICAL ANALYSIS; STOMACH MUCOSA; STRUCTURE ACTIVITY RELATION;

ANTI-ULCER AGENTS; DATA INTERPRETATION, STATISTICAL; ENZYME INHIBITORS; GASTRIC MUCOSA; GUANIDINES; H(+)-K(+)-EXCHANGING ATPASE; HUMANS; MODELS, CHEMICAL; STRUCTURE-ACTIVITY RELATIONSHIP; THIAZOLES;

EID: 0033087740     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980073q     Document Type: Article

References (28)

1. Martin, Y. C. In Quantitative Drug Design; Dekker Press: New York, 1978.
2. Trinajistic, N. In Chemical Graph Theory; CRC Press: Boca Raton, FL, 1983; Vols. I and II.
3. Balaban, A. T.; Motoc, J.; Bonchev, D.; Mekennyan, O. Topological indices for structure activity correlations. Top. Curr. Chem. 1983, 114, 21-55.
4. Kier, L. B.; Hall, L. H. In Molecular Connectivity in Structure Activity Analysis: Research Studies Press Ltd.: Letchworth, England, 1986.
5. Katritzky, A. R.; Gordeeva, E. V. Traditional topological indices versus electronic, geometric and combined molecular descriptors in QSAR/QSPR research. J. Chem. Inf. Comput. Sci. 1993, 33, 835-57.
6. Basak, S. C.; Bertlsen, S.; Grunwold, G. D. Applications of graph theoretical parameters in quantifying molecular similarity and structure - activity relationships. J. Chem. Inf. Comput. Sci. 1994, 34, 270-6.
7. Estrada, E.; Ramirez, A. Edge adjacency relationships and molecular topographic descriptors: Definition and QSAR applications. J. Chem. Inf. Comput Sci. 1996, 36, 837-43.
8. Randić, M. On characterization of molecular branching. J. Am. Chem. Soc. 1965, 97, 6609-15.
9. Kier, L. B.; Hall, L. H.; Murray W. J.; Randić, M. Molecular connectivity I: Relationship to nonspecific local anaesthesia. J. Pharm. Sci. 1975, 64, 1971-4.
10. Hosoya H. Topological index: Newly proposed quantity characterizing the topological nature of structure of isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-7.
11. Hosoya, H. Topological index as a strong sorting device for coding chemical structures. J. Chem. Doc. 1972, 12, 181-3.
12. Balaban, A. T.; Chiriac, A.; Motoc I.; Simon, Z. Steric fit in QSAR. Lect. Notes Chem. 1980, 15, 22-7.
13. Balaban, A. T. Hightly discriminating distance based topological index. Chem. Phys. Lett. 1982, 89, 399-404.
14. Balaban, A. T.; Filip, P. Computer program for topological index J. (average distance sum connectivity). J. Math. Chem. 1984, 16, 163-90.
15. Balaban, A. T. Applications of graph theory in chemistry. J. Chem. Inf. Comput. Sci. 1985, 25, 334-43.
16. Randić, M.; Guo, X.; Oxely, T.; Krishnapriyan, H. Wiener matrix: Source of novel Graph Invariants. J. Chem. Inf. Comput. Sci. 1993, 33, 709-16.
17. Randić, M.; Guo, X.; Oxely, T.; Krishnapriyan, H.; Naylor, L. Wiener matrix invariants. J. Chem. Inf. Comput. Sci. 1994, 34, 361-67.
18. Kier, L. B.; Hall, L. H. In Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
19. Sablic, A.; Trinajstic, N. Quantitative structure activity relationships: The role of topological indices Acta Pharm. Jugsol. 1981, 31, 189-214.
20. Rouvery D. H. The limits of applicability of topological indices. J. Mol. Struct. (THEOCHEM) 1989, 185, 187-201.
21. Muller, W. R.; Szymanski, K.; Knop, J. V.; Trinajistić, N.; Molecular topological index J. J. Chem. Inf. Comput. Sci. 1990, 30, 160-63.
22. Galvez, J.; Garcia-Domenec, R.; Julian-Ortiz, J. V.; Soler R. Topological approach to drug design. J. Chem. Inf. Comput. Sci. 1995, 35, 272-84.
23. Garcia-Domenech, R.; deGregario-Alapont C.; deJulian-Ortiz, J. V.; Galvez, J.; Popa, L. Molecular connectivity to find β-blockers with low toxicity. Bioorg. Med. Chem. Lett. 1997, 7, 567-72.
24. Sharma, V.; Goswami, R.; Madan, A. K. Eccentric connectivity index: A novel highly discriminating topological descriptor for structure property and structure activity studies. J. Chem. Inf. Comput. Sci. 1997, 37, 273-82.
25. Asare, P. B.; Habte, T.; Yirgou, B.; Benjamin, J. Prostaglandins: H2-receptor antagonists and peptic ulcer disease. Drugs 1988, 35, 1-9.
26. Korolkovoas, A. Essentials of Medicinal Chemistry, 2nd ed.; Wiley-Interscience Pub.: New York, 1988; pp 551-52.
27. McFarland, R. J.; Bateson, M. C.; Green, J. R. B.; Dronfield, M. W.; Keeling, P. W. N.; Burke G. J. Omeprazole provides quicker symptom relief and duodenal ulcer healing than ranitidine. J. Gastroentrology 1990, 98, 278-83.
28. +-ATPase. J. Med. Chem. 1990, 33, 543-52.