论文信息 - Shape Indexes of Orders One and Three from Molecular Graphs

Shape Indexes of Orders One and Three from Molecular Graphs

The concept of a shape index derived from the molecular graph previously described, has been expanded to include two additional indexes derived from counts of one-path and three-path fragments. Algorithms have been derived using the original model of defining two limiting structures and quantitating any intermediate structural shape relative to these two. Counts of one-path fragments and three-path fragments lead to shape indexes of 1K and 3K. The information encoded in each has been extracted in terms of shape attributes. The concept that molecular shape can be viewed as a sum of isolated attributes is put forward and a partial series is presented based on the indexes developed to date. Several examples of QSAR applications are presented where two of these shape indexes are revealed to encode enough information to give good correlations.

L. Kier

[1] Robert F. Curl,et al. The Volumetric and Thermodynamic Properties of Fluids. II. Compressibility Factor, Vapor Pressure and Entropy of Vaporization1 , 1955 .

[2] G. Cohen,et al. Involvement of a hydrophobic site in the inhibition of the microsomal p-hydroxylation of aniline by alcohols. , 1973, Molecular pharmacology.

[3] On the binding of aminoalkyl adenylates to isoleucyl-tRNA synthetase from Escherichia coli MRE 600. , 1977, Nucleic acids research.

[4] A. Sabljic,et al. Quantitative structure-activity study on the mechanism of inhibition of microsomal p-hydroxylation of aniline by alcohols. Role of steric factors. , 1983, Molecular pharmacology.

[5] Lemont B. Kier,et al. A Shape Index from Molecular Graphs , 1985 .

[6] F. Darvas,et al. Quantitative structure-stability relationships among inclusion complexes of cyclodextrins. I: Barbituric acid derivatives. , 1985, Journal of pharmaceutical sciences.