Modified Connectivity Indices and Their Application to QSPR Study

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 6, 2003, Pages 1998-2004

  Yang, Chunsheng ^a   Zhong, Chongli ^a  

^a BEIJING UNIVERSITY OF CHEMICAL TECHNOLOGY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

MOLAR REFRACTION; MOLECULAR CONNECTIVITY INDICES (MCI);

ALCOHOLS; BIOCHEMISTRY; ELECTRONS; HYDROGEN BONDS; MOLECULAR STRUCTURE; OLEFINS; PARAFFINS; TOPOLOGY; TOXIC MATERIALS;

MOLECULAR DYNAMICS;

EID: 0345548658     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci034093q     Document Type: Article

References (21)

1. Kier, L. B.; Hall, L. H. Molecular Connectivity in Chemistry and Drug Research; Academic Press: New York, 1976.
2. Kier, L. B.; Hall, L. H. Molecular Connectivity in Structure-Activity Analysis; Research Studies Press: Letchworth, U.K., 1986.
3. Hosoya, H. Topological Index. A proposed Quantity Characterizing the Topological Nature of Structure Isomers of Saturated Hydrocarbons. Bull. Chem. Soc. Jpn. 1971, 44, 2332-2339.
4. Balaban, A. T. Highly Discriminating Distance-Based Topological Index. Chem. Phys. Lett. 1982, 89, 399-404.
5. Schultz, H. P. Topological Organic Chemistry. 1. Graph Theory and Topological Indices of alkanes. J. Chem. Inf. Comput. Sci. 1989, 29, 227-228.
6. Wiener, H. Structure Determination of Paraffin Boiling Points. J. Am. Chem. Soc. 1947, 69, 17-20.
7. Kier, L. B.; Hall, L. H. Molecular Structure Description. The Electrotopological State; Academic Press: New York, 1999.
8. Estrada, E.; Rodríguez, L. Edge-Connectivity Indices in QSPR/QSAR Studies. 1. Comparison to Other Topological Indices in QSPR Studies. J. Chem. Inf. Comput. Sci. 1999, 39, 1037-1041.
9. Pogliani, L. Modeling with Molecular Pseudoconnectivity Descriptors. A Useful Extension of the Intrinsic I-State Concept. J. Phys. Chem. A 2000, 104, 9029-9045.
10. Ivanciuc, O.; Ivanciuc, T.; Klein, D. J.; Seitz, W. A.; Balaban, A. T. Wiener Index Extension by Counting Even/Odd Graph Distances. J. Chem. Inf. Comput. Sci. 2001, 41, 536-549.
11. Lucic, B.; Lukovits, I.; Nikolic, S.; Trinajstic, N. Distance-Related Indexes in the Quantitative Structure-Properties Relationship Modeling. J. Chem. Inf. Comput. Sci. 2001, 41, 527-535.
12. Randic, M.; Pompe, M. The Variable Molecular Descriptors Based on Distance Related Matrices. J. Chem. Inf. Comput. Sci. 2001, 41, 575-581.
13. Randic, M. The Connectivity Index 25 Year After. J. Mol. Graph. Model. 2001, 20, 19-35.
14. Bonchev, D. Overall Connectivity-A Next Generation Molecular Connectivity. J. Mol. Graph. Model. 2001, 20, 65-75.
15. Pogliani, L. From Molecular Connectivity Indices to Semiempirical Connectivity Terms: Recent Trends in Graph Theoretical Descriptors. Chem. Rev. 2000, 100, 3827-3858.
16. Bicerano, J. Prediction of Polymer Properties, 3rd ed.; Marcel Dekker: New York, 2002.
17. Zhong, C.; Yang, C. Approach for the Calculation of High-Order Connectivity Indices of Polymers and Its Application. J. Polym. Sci.: Part B: Polym. Phys. 2002, 40, 401-407.
18. Kier, L. B. Use of Molecular Negentropy to Encode Structure Governing Biological Activity. J. Pharm. Sci. 1980, 69, 807-810.
19. Needham, D. E.; Wei, I.-C.; Seybold, P. G. Molecular Modeling of the Physical Properties of the Alkanes. J. Am. Chem. Soc. 1988, 110, 4186-4194.
20. Nelson, S. D.; Seybold, P. G. Molecular Structure-Property Relationships for Alkenes. J. Mol. Graph. Model. 2001, 20, 36-53.
21. Ren, B. Y. Novel Atom-Type AI Indices for QSPR Studies of Alcohols. Comput. Chem. 2002, 26, 223-235.