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A Rough Set Approach to Novel Compounds Activity Prediction Based on Surface Active Properties and Molecular Descriptors


[ 1 ] Instytut Informatyki, Wydział Informatyki, Politechnika Poznańska | [ 2 ] Instytut Technologii i Inżynierii Chemicznej, Wydział Technologii Chemicznej, Politechnika Poznańska | [ P ] employee

Year of publication


Chapter type


Publication language


  • DRSA
  • structure-activity relationship
  • molecular properties
  • surfactant

EN The aim of this paper is to study relationship between biological activity of a group of 140 gemini-imidazolium chlorides and three types of parameters: structure, surface active, and molecular ones. Dominance-based rough set approach is applied to obtain decision rules, which describe dependencies between analyzed parameters and allow to create a model of chemical structure with best biological activity. Moreover, presented study allowed to identify attributes relevant with respect to high antimicrobial activity of compounds. Finally, we have shown that decision rules that involve only structure and surface active attributes are sufficient to plan effective synthesis pathways of active molecules.

Pages (from - to)

153 - 160





Rough Sets and Intelligent Systems Paradigms : Second International Conference, RSEISP 2014, Granada and Madrid, Spain, July 9-13, 2014 : proceedings

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2nd International Conference on Rough Sets and Emerging Intelligent Systems Paradigms (RSEISP) held as part of Joint Rough Set Symposium (JRS), 9-13.07.2014, Granada, Spain, Madrid, Spain

Publication indexed in

WoS (15)

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