External factor variable connectivity index

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 3, 2003, Pages 773-778

  Hu, Qian Nan ^a   Liang, Yi Zeng ^a   Wang, Ya Li ^a   Xu, Cheng Jian ^a   Zeng, Zhong Da ^a   Fang, Kai Tai ^b   Peng, Xiao Ling ^b   Hong, Yin ^b  

^a CENTRAL SOUTH UNIVERSITY   (China)

^b HONG KONG BAPTIST UNIVERSITY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; INDEXING (OF INFORMATION); MATRIX ALGEBRA; MOLECULAR STRUCTURE; PARAFFINS; REGRESSION ANALYSIS; TOPOLOGY;

BOILING POINTS; MOLECULAR CONNECTIVITY INDEX;

CHEMICAL ENGINEERING;

EID: 0038173398     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci0340052     Document Type: Article

References (27)

1. Randić, M. High quality structure-property regressions. Boiling point of smaller alkanes. New. J. Chem. 2000, 24, 165-171.
2. Randić, M. Novel graph theroretical approach to heteroatoms in QSAR. Chemom. Intet. Labl. Syst. 1991, 10, 213-223.
3. Randić, M. On computation of optimal parameters for multivariate analysis of structure-property relationship. J. Chem. Inf. Comput. Sci. 1991, 31, 970-980.
4. f against descriptors of CODESSA. J. Chem. Inf. Comput. Sci. 2001, 41, 631-638.
5. f in QSAR: Toxicity of Aliphatic Ethers. J. Chem. Inf. Comput. Sci. 2001, 41, 614-618.
6. Randić, M.; Basak, S. C. Optimal molecular descriptors based on weighted path numbers. J. Chem. Inf. Comput. Sci. 1999, 39, 261-266.
7. Randić, M.; Basak, S. C. Multiple regression analysis with optimal molecular descriptors. SAR QSAR Environ. Res. 2000, 11, 1-23.
8. Randić, M.; Pompe, M. The Variable Molecular Descriptors Based on Distance Related Matrices. J. Chem. Inf. Comput. Sci. 2001, 41, 575-581.
9. Randić, M.; Mills, D.; Basak, S. C. On use of variable connectivity index for characterization of amino acids. Int. J. Quantum Chem. 2000, 80, 1199-1209.
10. f in QSAR: toxicity of aliphatic ethers. J. Chem. Inf. Comput. Sci. 2001, 41, 614-618.
11. Randić, M.; Balaban, A. T.; Basak, S. C. On Structural Interpretation of Several Distance Related Topological Indices. J. Chem. Inf. Comput. Sci. 2001, 41, 593-601.
12. Randić, M. On characterization of molecular branching. J. Am. Chem. Soc. 1975, 97, 6609-6013.
13. Kier, L. B.; Hall, L. H. Molecular connectivity in chemistry and drug research; Academic Press: New York, 1976; p 257.
14. Kier, L. B.; Hall, L. H. General Definition of Valence Delta Values for Molecular Connectivity. J. Pharm. Sci. 1983, 72, 1170.
15. Rucker, G.; Rucker, C. On the topological indices, boiling points, and cycloalkanes. J. Chem. Inf. Comput. Sci. 1999, 39, 788-802.
16. Barysz, M.; Jashari, G.; Lall, R. S.; Srivastava, V. K.; Trinajstic, N. On the distance matrix of molecules containing heteroatoms. In Chemical application of topology and graph theory, King, R. B., Ed.; Elsevier: Amsterdam, 1983; pp 222-227.
17. Balaban, A. T. Chemical Graphs. Part 48. Topological index J for heteroatom-containing molecules taking into account periodicities of element properties. MATCH (Commun, Math. Chem.) 1986, 21, 115-122.
18. Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of topological indices. Part 10. parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 395-401.
19. Sanderson, R. T. Polar Covalence; Academic Press: New York, 1983; p 41.
20. Nagle, J. K. Atomic polarizability and electronegativity. J. Am. Chem. Soc. 1990, 112, 4741-4747.
21. Ivanciuc, O.; Ivanciuc, T.; Balaban, A. T. Design of topological indices. Part 10. parameters based on electronegativity and covalent radius for the computation of molecular graph descriptors for heteroatom-containing molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 395-401.
22. Hall, L. H.; Kier, L. B. The electrotopological state: Structure information at the atomic level for molecular graph. J. Chem. Inf. Comput. Sci. 1991, 31, 76-82.
23. Kier, L. B.; Hall, L. H. Molecular structure description: The electrotopological state; Academic Press: New York, 1999.
24. Randić, M.; Plavsic, D.; Lers, N. Variable connectivity index for cycle-containing structures. J. Chem. Inf. Comput. Sci. 2001, 41, 657-662.
25. Randić, M.; Zupan, J. On the interpretation of well-known topological indices. J. Chem. Inf. Comput. Sci. 2001, 41, 550-560.
26. Bonchev, D.; Mekenyan, O.; Balaban, A. T. Iterative Procedure for the generalized Graph Center in Polycyclic Graphs. J. Chem. Inf. Comput. Sci. 1989, 29, 91-97.
27. Bonchev, D. The concept for the centre of a chemical structure and its applications. THEOCHEM. 1989, 185, 155-168.