Application of Rough Set Theory to Prediction of Antimicrobial Activity of Bis-Quaternary Imidazolium Chlorides

• Autorzy: Pałkowski Ł. , Krysiński J. , Błaszczyński J. , Słowiński R. , Skrzypczak A. , Błaszczak J. , Gospodarek E. , Wróblewska J.

Identyfikatory

DOI

10.3233/FI-2014-1046

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

Structure Activity Relationship; SAR; rough set theory; dominance-based rough set approach; DRSA; confirmation measures

• Wydawca: IOS Press
• Czasopismo: Fundamenta Informaticae
• Rocznik: 2014
• Tom: Vol. 132, nr 3
• Strony: 315--330
• Opis fizyczny: Bibliogr. 23 poz., tab., rys., wykr.

Twórcy

autor

Pałkowski Ł.

• Nicolaus Copernicus University, Collegium Medicum, Department of Pharmaceutical Technology, Jurasza 2, 85-089 Bydgoszcz, Poland

autor

Krysiński J.

• Nicolaus Copernicus University, Collegium Medicum, Department of Pharmaceutical Technology, Jurasza 2, 85-089 Bydgoszcz, Poland

autor

Błaszczyński J.

• Poznań University of Technology, Institute of Computing Science, Piotrowo 2, 60-965 Poznań, Poland

autor

Słowiński R.

• Poznań University of Technology, Institute of Computing Science, Piotrowo 2, 60-965 Poznań, Poland

autor

Skrzypczak A.

• Poznań University of Technology, Institute of Chemical Technology, Skłodowskiej-Curie 2, 60-965 Poznań, Poland

autor

Błaszczak J.

• Poznań University of Technology, Institute of Chemical Technology, Skłodowskiej-Curie 2, 60-965 Poznań Poland

autor

Gospodarek E.

• Nicolaus Copernicus University, Collegium Medicum, Department of Microbiology, Skłodowskiej-Curie 9, 85-094 Bydgoszcz, Poland

autor

Wróblewska J.

• Nicolaus Copernicus University, Collegium Medicum, Department of Microbiology, Skłodowskiej-Curie 9, 85-094 Bydgoszcz, Poland

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