Application of the rough sets theory to the analysis of structure-activity-relationships of antimicrobial pyridinium compounds.
Relationship between chemical structure and antimicrobial activity of 80 quaternary pyridinium chlorides were analysed using the method of rough sets. The compounds are described by eight conditions attributes (substituents in pyridine) and divided into three classes of activity (MIC). Using the rough sets approach a smallest set of four condition attributes significant for a high quality of classification and accuracy of classes has been found. The resulting decision rules describe relations between structure and antibacterial activity of pyridinium chlorides in terms of significant condition attributes. This may be helpful in predicting structures of new antibacterial compounds to be synthesized.
D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology*; D007257:Information Theory; D011726:Pyridinium Compounds / Q000737:chemistry / Q000494:pharmacology*; D013329:Structure-Activity Relationship
D000890:Anti-Infective Agents; D011726:Pyridinium Compounds