Ontology type: schema:Chapter Open Access: True
1999
AUTHORSSašo Džeroski , Hendrik Blockeel , Boris Kompare , Stefan Kramer , Bernhard Pfahringer , Wim Van Laer
ABSTRACTWe 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. More... »
PAGES80-91
Inductive Logic Programming
ISBN
978-3-540-66109-2
978-3-540-48751-7
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DOIhttp://dx.doi.org/10.1007/3-540-48751-4_9
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