[Rough sets theory in structure-activity relationship analysis of quaternary pyridinium compounds].

J Krysiński
Author Information
  1. J Krysiński: Lehrstuhl für Arzneimitteltechnologie, Medizinischen Akademie, Poznań, Polen.

Abstract

Relationship between chemical structure and antimicrobial activity of 53 quaternary pyridinium 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 an information system. Using the rough sets approach a smallest set of attributes significant for a high quality of classification has been found. A decision algorithm has been derived from the information system showing important relations between structure and activity. It may be helpful in supporting decisions concerning synthesis of new antimicrobial compounds.

MeSH Term

Algorithms
Escherichia coli
Pseudomonas aeruginosa
Pyridinium Compounds
Statistics as Topic
Structure-Activity Relationship

Chemicals

Pyridinium Compounds

Word Cloud

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