MOLECULAR SIMILARITY AND ESTIMATION OF MOLECULAR-PROPERTIES

被引：53

作者：

BASAK, SC

GRUNWALD, GD

机构：

[1] Natural Resources Research Institute, The University of Minnesota, Duluth, Minnesota 55811

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1995年 / 35卷 / 03期

关键词：

D O I：

10.1021/ci00025a004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Five molecular similarity methods have been used to select K nearest neighbors of chemicals for K = 1-10, 15, 20, 25. The properties of the selected neighbors have been used to estimate properties of two sets of chemicals: (a) normal boiling point of a group of 139 hydrocarbons and (b) mutagenicity of a set of 95 aromatic and heteroaromatic amine compounds. The similarity methods are based on calculated topological indices and atom pairs. The results show that each of these methods give reasonable estimates of molecular properties investigated in this paper.

引用

页码：366 / 372

页数：7

共 9 条

[1]

Johnson M.A., Maggiora G.M., Concepts and Applications of Molecular Similarity, (1990)

[2]

Carhart R.E., Smith D.H., Venkataraghavan R., Atom Pairs as Molecular Features in Structure-Activity Studies: Definition and Applications. J. Chem. Inf. Comput. Sci., 25, pp. 64-73, (1985)

[3]

Johnson M.A., Basak S.C., Maggiora G.A., Characterization of Molecular Similarity Methods for Property Prediction., Mathl. Comput. Modelling, II, pp. 630-634, (1988)

[4]

Basak S.C., Magnuson V.R., Niemi G.J., Regal R.R., Determining Structural Similarity of Chemicals Using Graph-Theoretic Indices. Discrete Appl. Math., 19, pp. 17-44, (1988)

[5]

Basak S.C., Bertelsen S., Grunwald G.D., Application of Graph Theoretical Parameters in Quantifying Molecular Similarity and Structure–Activity Studies. J. Chem. Inf. Comput. Sci., 34, pp. 270-276, (1994)

[6]

Basak S.C., Grunwald G.D., Use of Topological Space and Property Space in Selecting Structural Analogs. Math. Modelling Sci. Comput.

[7]

Willet P., Winterman V.A., Comparison of Some Measures for the Determination of Intermolecular Structural Similarity: Measures of Intermolecular Structural Similarity, 5, pp. 18-25, (1986)

[8]

Fisanick W., Cross K.P., Rusinko A., Similarity Searching on CAS Registry Substances 1. Molecular Property and Generic Atom Triangle Geometric Searching., J. Chem. Inf. Comput. Sci., 32, pp. 664-674, (1992)

[9]

Lajiness M.S., Computational Chemical Graph Theory, pp. 299-316, (1990)

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