Experiments in Predicting Biodegradability View Full Text


Ontology type: schema:Chapter      Open Access: True


Chapter Info

DATE

1999

AUTHORS

Sašo Džeroski , Hendrik Blockeel , Boris Kompare , Stefan Kramer , Bernhard Pfahringer , Wim Van Laer

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. More... »

PAGES

80-91

References to SciGraph publications

  • 1991. Rule induction with CN2: Some recent improvements in MACHINE LEARNING — EWSL-91
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/3-540-48751-4_9

    DOI

    http://dx.doi.org/10.1007/3-540-48751-4_9

    DIMENSIONS

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