Krysiński J
Chair of Medicine Technology, Medical Academy, Poznań, Poland.
Arzneimittelforschung. 1990 Jul;40(7):795-9.
The relationship between chemical structure and antimicrobial activity of 201 quaternary imidazolium compounds is analysed using the theory of rough sets. The compounds are described by 8 attributes concerning structure and are divided into 5 classes of activity. The description builds up on information system. Using the rough sets approach, first a minimum set of 4 attributes significant for a high quality of classification has been found. The analysis of distribution of values of significant attributes in the best and worst class led to the definition of typical representatives of best and worst compounds in terms of significant attributes. Finally, a decision algorithm has been driven from information system, showing important relations between structure and activity. It may be helpful in supporting decisions concerning the synthesis of new antimicrobial compounds.
运用粗糙集理论分析了201种咪唑鎓季铵盐化合物的化学结构与抗菌活性之间的关系。这些化合物由8个与结构相关的属性进行描述，并被分为5类活性。该描述基于信息系统构建。采用粗糙集方法，首先找到了一组对于高质量分类具有重要意义的4个最小属性集。通过对最佳和最差类别中重要属性值分布的分析，从重要属性方面定义了最佳和最差化合物的典型代表。最后，从信息系统中推导得出了一个决策算法，该算法展示了结构与活性之间的重要关系。这可能有助于支持有关新型抗菌化合物合成的决策。
