Application of formal concept analysis to structure-activity relationships

被引：13

作者：

Bartel, HG

Bruggemann, R

机构：

[1] Humboldt Universitat Berlin, Inst Chem, D-10115 Berlin, Germany

[2] Inst Freshwater Ecol & Inland Fisheries, Dept Ecohydrol, D-12484 Berlin, Germany

来源：

FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY | 1998年 / 361卷 / 01期

关键词：

Chlorinate; Alkane; Mathematical Method; Data Matrix; Activity Relationship;

D O I：

10.1007/s002160050828

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

An alternative method to perform structure activity relationships will be presented. This method is based on Discrete Mathematics, i.e. on concept lattice theory. Exploring a chemical data matrix, this mathematical method allows the derivation of "if-then"-rules. For example it can be hypothesized that a specific chlorinated alkane will pose a high toxic potential towards algae and will have a slight tendency for volatilization.

引用

页码：23 / 28

页数：6