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 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).
D007189:Indans / Q000494:pharmacology; D008996:Monoamine Oxidase Inhibitors / Q000494:pharmacology; D011336:Probability; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D013764:Tetrahydronaphthalenes / Q000494:pharmacology
D007189:Indans; D008996:Monoamine Oxidase Inhibitors; D013764:Tetrahydronaphthalenes