Electron-topological approach

I. B. Bersuker+ and A. S. Dimoglo, The Electron-Topological Approach to the QSAR Problem. 

Linear and non-linear correlations of structural parameters and strain energies with various molecular properties have been used for the design of new compounds with specific properties and for the interpretation of structures, spectra and stabilities 661. Quantitative structure-activity relationships (QSAR) have been used in drug design for over 30 years 2881 and extensions that include information on electronic features as a third dimension (the electron topological approach, ET) have been developed and tested 481 (see Section 2.3.5). Correlations that are used in the areas of electron transfer, ligand field properties, IR, NMR and EPR spectroscopy are discussed in various other Chapters. Here, we will concentrate on quantitative structure-property relationships (QSPR) that involve complex stabilities 124 289-2911. 

Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 367-422. The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure-Property Modeling. I. B. Bersuker and A. S. Dimoglo, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1991, Vol. 2, pp. 423 60. The Electron-Topological Approach to the QSAR Problem. 

Dimoglo AS, Beda AA, Shvets NM, Gorbachov MY, Kheifits LA, Aulchenko IS. Investigation of the relationship between sandalwood odor and chemical structure electron-topological approach. New J. Chem. 1995 19 149-154. 

Bersuker and Dimoglo (455) described a matrix-based approach that combines geometric and electronic features of a molecule, the electron-topological approach. For each molecule, an electron-topological matrix of congru-ity (ETMC) is constructed based on a con-former selected by conformational analysis. 

Bersuker, I.B., Dimoglo, A.S., Gorbachov, M.Yu. and Vlad, P.R (1991b). Origin of Musk Fragrance Activity The Electron-Topological Approach. New J.Chem., 15,307-320. 

Bersuker, LB. and Dimoglo, A.S. (1991) The electron-topological approach to the QSAR problem, in Reviews in Computational Chemistry, Vol. 2 (eds KB. Lipkowitz and D. Boyd), VCH Publishers,... 

Giizel, Y. (1996) Investigation of the relationship between the inhibitory activity of glycolic acid oxidase and its chemical structure electron-topological approach./. Mol. Struct., 366,131-137. 

Figure 2 General computational scheme of the electron-topologic approach to the QSAR problem.

Because of other conditions not taken into account in the electron-topological approach, exceptions from the above two rules are possible. These have to be analyzed separately in each case. 

I. B. Bersuker, A. S. Dimoglo, and M. Yu. Gorbachov, Broorgan. Khim., 13(1), 38 (1987). The Electron-Topological Approach to Structure-Activity Relationships, Inhibition of Thymidine Phosphorylase by Uracil Derivatives (Russian). 

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