Correlations in distance-based descriptors

Match

Volumn , Issue 47, 2003, Pages 79-86

  Hollas, Boris ^a  

^a UNIVERSITY OF ULM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CORRELATION ANALYSIS; MODEL; MOLECULE; SIMULATION; STRUCTURE ACTIVITY RELATION;

EID: 0142134905     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (14)

1. Kubinyi, H.: QSAR: Hansch analysis and related approaches. VCH, 1993
2. Kier, L. B. and Hall, L. H.: Molecular Connectivity in Structure Activity Analysis. Wiley, 1986.
3. Trinajstić, N.: Chemical Graph Theory. CRC Press, 1992
4. Randic, M.: On Characterization of Molecular Branching. J. Am. Chem. Soc. 97, 6609-6615 (1975),
5. Moreau, G. and Broto, P.: Autocorrelation of a topological structure: A new molecular descriptor. Nouv. J. Chim. 4, 359-360 (1980).
6. Devillers, J., Domine, D., and Boethling, R. S.: Use of a backpropagation neural network and autocorrelation descriptors for predicting the biodegradability of organic chemicals. In: Devillers, J., Editor: Neural Networks in QSAR and Drug Design, pp. 65-82. Academic Press 1996.
7. Devillers, J: Autocorrelation descriptors for modelling (eco)toxicological endpoints. In: Devillers, J., Editor: Topological Indices and Related Descriptors in QSAR and QSPR, pp. 595-612. Gordon and Breach Science Publishers, 1999.
8. Wagener, M., Sadowski, J., Gasteiger, J.: Autocorrelation of molecular properties for modelling corticosteroid binding globulin and cytosolic Ah receptor activity by neural networks. J. Am. Chem. Soc. 117, 7769-7775 (1995).
9. Bauknecht, H., Zell, A., Bayer, H., Levi, P., Wagener, M., Sadowsky, J., Gasteiger, J.: Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: Dopamine and benzodiazepine agonists. J. Chem. Inf. Comput. Sc. 36, 1205-1213 (1996).
10. Bollobas, B.: Random Graphs. Academic Press, 1984.
11. Palmer, E. M.: Graphical evolution. Wiley, 1985.
12. Gutman, I., Soldatović, T., Vidović, D.: The energy of a molecular graph and its size dependence. A Monte Carlo approach. Chem. Phys. Letters 297, 428-432 (1998)
13. Gutman, I., T., Vidović, D.: Quest for molecular graphs with maximal energy: a computer experiment. J. Chem. Inf. Comput. Sci. 41, 1002-1005 (2001)
14. Hollas, B.: Correlation Properties of the Autocorrelation Descriptor for Molecules. Comm. in Math. and Comp. Chem. (MATCH) 45, 27-33 (2002)