Graph Valence Shells as Molecular Descriptors

Journal of Chemical Information and Computer Sciences

Volumn 41, Issue 3, 2001, Pages 627-630

  Randić, Milan ^a,b,c  

^a NATIONAL INSTITUTE OF CHEMISTRY   (Slovenia)

^b DRAKE UNIVERSITY   (United States)

^c NONE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE;

CHEMICAL BONDS; DATA REDUCTION; ENTROPY; GRAPH THEORY; ISOMERS; REGRESSION ANALYSIS; STATISTICAL METHODS; TOPOLOGY;

MULTIPLE REGRESSION ANALYSIS (MRA);

MOLECULAR STRUCTURE;

EID: 0035353652     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci000121i     Document Type: Article

References (16)

1. Randić, M. Topological Indices. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P. A., Schaefer, H. F., III, Schreiner, P. R., Eds.; John Wiley & Sons: Chichester, 1998; pp 3018-3032.
2. Platt, I. R. Influence of neighbor bonds on additive bond properties in paraffins. J. Chem. Phys. 1947, 15, 419.
3. Randić, M.; Razinger, M. In From Chemical Topology to Three- Dimensional Geometry; Balaban, A. T., Ed.; Plenum Press: New York, 1997.
4. Randić, M.; Zupan, J. On the interpretation of well-known topological indices. J. Chem. Inf. Comput. Sci. 2001, 41, 550-560.
5. Hosoya, H. Topological index. A newly proposed quantity characterizing the topological nature of structural isomers of saturated hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339.
6. Wiener, H. Structural determination of paraffin boiling points. J. Am. Chem. Soc. 1947, 69, 17-20.
7. Randić, M. On the characterization of molecular branching. J. Am. Chem. Soc. 1975, 97, 6609-6615.
8. CODESSA reports most of the descriptors designed by 1995. Katritzky, A. R., Lobanov, V., Karelson, M. CODESSA (Comprehensive Descriptors for structural and Statistical Analysis); University of Florida: Gainesville, FL, 1994.
9. Estrada, E. Novel strategies in the search of topological indices. In Topological Indices and Related Descriptors in QSAR and QSPR. Devillers, J., Balaban, A. T., Eds.; Gordon and Breach: Amsterdam, The Netherlands, 1999; pp 403-453.
10. Randić, M. Orthogonal molecular descriptors. New J. Chem. 1991. 75, 517-525.
11. Randić, M. Resolution of ambiguities in structure-property studies by use of orthogonal descriptors. J. Chem. Inf. Comput. Sci. 1991, 31, 311-370.
12. Randić, M. Curve fitting paradox. Int. J. Quantum Chem: Quantum Biol. Symp. 1994, 21, 215-225.
13. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976; p 231.
14. Klein, D. J.; Lukovits, I.; Gutman, I. On the definition of the hyper- Wiener index for cycle-containing structures. J. Chem. Inf. Comput. Sci. 1995, 35, 50-52.
15. Randić, M. Novel Shape Descriptors for Molecular Graphs, J. Chem. Inf. Comput. Sci. 2001, 41, 607-613.
16. Randić, M. On characterization of shape of molecular graphs. SAR QSAR Environ. Res. Submitted for publication.