On the significance of clusters in the graphical display of structure-activity data

A method is presented to evaluate the statistical significance of an apparently clustered group in the graphical display of structure-activity data. Two variations are described; each is implemented by means of a computer program. The first is applicable in situations with relatively small sets of c...

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Bibliographic Details
Published in:Journal of medicinal chemistry 1986-04, Vol.29 (4), p.505-514
Main Authors: McFarland, James W, Gans, Daniel J
Format: Article
Language:English
Subjects:
Biological and medical sciences
General pharmacology
Indans - pharmacology
Medical sciences
Monoamine Oxidase Inhibitors - pharmacology
Pharmacology. Drug treatments
Physicochemical properties. Structure-activity relationships
Probability
Regression Analysis
Structure-Activity Relationship
Tetrahydronaphthalenes - pharmacology
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Summary:A method is presented to evaluate the statistical significance of an apparently clustered group in the graphical display of structure-activity data. Two variations are described; each is implemented by means of a computer program. The first is applicable in situations with relatively small sets of compounds where a complete enumeration of all possible clusters can be accomplished reasonably on a high-speed electronic computer. The second is applicable in cases where such a calculation would be too time consuming. This latter variation uses random sampling of the set of all possible clusters. An application for each variation is given: for the smaller case a reevaluation of a study on aminotetralin and aminoindan monoamine oxidase inhibitors; for the larger case the discovery of some physical parameters that influence mutagenicity among some aminoacridine derivatives. It is proposed that this new technique be called cluster significance analysis (CSA).
ISSN:0022-2623
1520-4804
DOI:10.1021/jm00154a014