Affiliations: Nicolaus Copernicus University, Collegium Medicum, Department of Pharmaceutical Technology, Jurasza 2, 85-089 Bydgoszcz, Poland. {lukaszpalkowski, jerzy.krysinski}@cm.umk.pl | Poznań University of Technology, Institute of Computing Science, Piotrowo 2, 60-965 Poznań, Poland. {jblaszczynski, rslowinski}@cs.put.poznan.pl | Poznań University of Technology, Institute of Chemical Technology, Skłodowskiej-Curie 2, 60-965 Poznań, Poland | Nicolaus Copernicus University, Collegium Medicum, Department of Microbiology, Skłodowskiej-Curie 9, 85-094 Bydgoszcz, Poland
Note: [] Address for correspondence: Nicolaus Copernicus University, Collegium Medicum, Department of Pharmaceutical Technology, Jurasza 2, 85-089 Bydgoszcz, Poland
Note: [] Also works: Systems Research Institute, Polish Academy of Sciences, Newelska 6, 01-447 Warsaw, Poland
Abstract: The paper investigates relationships between chemical structure, surface active properties and antibacterial activity of 70 bis-quaternary imidazolium chlorides. Chemical structure and properties of imidazolium chlorides were described by 7 condition attributes and antimicrobial properties were mapped by a decision attribute. Dominance-based Rough Set Approach (DRSA) was applied to discover a priori unknown rules exhibiting monotonicity relationships in the data, which hold in some parts of the evaluation space. Strong decision rules discovered in this way may enable creating prognostic models of new compounds with favorable antimicrobial properties. Moreover, relevance of the attributes estimated from the discovered rules allows to distinguish which of the structure and surface active properties describe compounds that have the most preferable and the least preferable antimicrobial properties.
Keywords: Structure Activity Relationship (SAR), Rough set theory, Dominance-based Rough Set Approach (DRSA), Confirmation measures
