Introduction of jumping fragments in combination with QSARs for the assessment of classification in ecotoxicology

Sylvain Lozano (1) , Guillaume Poezevara (2) , Marie-Pierre Halm (1) , Elodie Lescot-Fontaine (1) , Alban Lepailleur (1) , Ryan Bissell-Siders (2) , Bruno Crémilleux (2) , Sylvain Rault (1) , Bertrand Cuissart (2) , Ronan Bureau (1)

1 CERMN - Centre d'Etudes et de Recherche sur le Médicament de Normandie
2 Equipe CODAG - Laboratoire GREYC - UMR6072

Starting from a random set of structures taken from the European Chemical Bureau (ECB) Web site, an estimation of the classification by acute category in ecotoxicology was carried out. This estimation was based on two approaches. One approach consists in starting with global quantitative structure-activity relationship (QSAR) equations, analyzing the results and defining an interpretation in terms of overall results and mode of action. The other starts with the notion of emerging fragments and more specifically with the introduction of a particular concept: the jumping fragments. This publication studies the scopes and limitations of each approach for the classification of the derivatives. A promising combination of the two methods is proposed for the classification and also for bringing new information about the importance, for the ecotoxicity, of specific chemical fragments considered alone or in association with others.

Domaines: Intelligence artificielle [cs.AI]

Sylvain Lozano, Guillaume Poezevara, Marie-Pierre Halm, Elodie Lescot-Fontaine, Alban Lepailleur, et al.. Introduction of jumping fragments in combination with QSARs for the assessment of classification in ecotoxicology. Journal of Chemical Information and Modeling, 2010, 50 (8), pp.1330-1339. ⟨hal-01011322⟩