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Experiments in Predicting Biodegradability

Sašo Džeroski3, Hendrik Blockeel4, Boris Kompare5, Stefan Kramer6, Bernhard Pfahringer6 and Wim Van Laer4

(3)  Department of Intelligent Systems, Jozef Stefan Institute, Jamova 39, SI-1000 Ljubljana, Slovenia
(4)  Department of Computer Science, Katholieke Universiteit Leuven, Celestijnenlaan 200A, B-3001 Heverlee, Belgium
(5)  Faculty of Civil Engineering and Geodesy, University of Ljubljana, Hajdrihova 28, SI-1000 Ljubljana, Slovenia
(6)  Austrian Research Institute for Artificial Intelligence, Schottengasse 3, A-1010 Vienna, Austria
Abstract
We present a novel application of inductive logic programming (ILP) in the area of quantitative structure-activity relationships (QSARs). The activity we want to predict is the biodegradability of chemical compounds in water. In particular, the target variable is the half-life in water for aerobic aqueous biodegradation. Structural descriptions of chemicals in terms of atoms and bonds are derived from the chemicals’ SMILES encodings. Definition of substructures are used as background knowledge. Predicting biodegradability is essentially a regression problem, but we also consider a discretized version of the target variable. We thus employ a number of relational classification and regression methods on the relational representation and compare these to propositional methods applied to different propositionalisations of the problem. Some expert comments on the induced theories are also given.

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