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Discrimination between modes of toxic action of phenols using rule based methods
KTH, School of Information and Communication Technology (ICT), Computer and Systems Sciences, DSV.
2006 (English)In: Molecular diversity, ISSN 1381-1991, E-ISSN 1573-501X, Vol. 10, no 2, 207-212 p.Article in journal (Refereed) Published
Abstract [en]

Rule-based ensemble modelling has been used to develop a model with high accuracy and predictive capabilities for distinguishing between four different modes of toxic action for a set of 220 phenols. The model not only predicts the majority class (polar narcotics) well but also the other three classes (weak acid respiratory uncouplers, pro-electrophiles and soft electrophiles) of toxic action despite the severely skewed distribution among the four investigated classes. Furthermore, the investigation also highlights the merits of using ensemble (or consensus) modelling as an alternative to the more traditional development of a single model in order to promote robustness and accuracy with respect to the predictive capability for the derived model.

Place, publisher, year, edition, pages
2006. Vol. 10, no 2, 207-212 p.
Keyword [en]
2-D descriptors, ensembles, phenols, rule-based modelling, toxic action
National Category
Biochemistry and Molecular Biology
URN: urn:nbn:se:kth:diva-37723DOI: 10.1007/s11030-006-9019-3ISI: 000240031400011ScopusID: 2-s2.0-33746238242OAI: diva2:434966
QC 20110816Available from: 2011-08-16 Created: 2011-08-16 Last updated: 2011-08-16Bibliographically approved

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