Evaluation of mutual information and genetic programming for feature selection in QSAR.

Venkatraman, V., Dalby, A.R. and Yang, Z.R. 2004. Evaluation of mutual information and genetic programming for feature selection in QSAR. Journal of Chemical Information and Computer Sciences. 44 (5), pp. 1686-1692. https://doi.org/10.1021/ci049933v

TitleEvaluation of mutual information and genetic programming for feature selection in QSAR.
TypeJournal article
AuthorsVenkatraman, V., Dalby, A.R. and Yang, Z.R.
Abstract

Feature selection is a key step in Quantitative Structure Activity Relationship (QSAR) analysis. Chance correlations and multicollinearity are two major problems often encountered when attempting to find generalized QSAR models for use in drug design. Optimal QSAR models require an objective variable relevance analysis step for producing robust classifiers with low complexity and good predictive accuracy. Genetic algorithms coupled with information theoretic approaches such as mutual information have been used to find near-optimal solutions to such multicriteria optimization problems. In this paper, we describe a novel approach for analyzing QSAR data based on these methods. Our experiments with the Thrombin dataset, previously studied as part of the KDD (Knowledge Discovery and Data Mining) Cup 2001 demonstrate the feasibility of this approach. It has been found that it is important to take into account the data distribution, the rule “interestingness”, and the need to look at more invariant and monotonic measures of feature selection.

JournalJournal of Chemical Information and Computer Sciences
Journal citation44 (5), pp. 1686-1692
ISSN1549-9596
Year2004
PublisherACS Publications
Digital Object Identifier (DOI)https://doi.org/10.1021/ci049933v
PubMed ID15446827
Web address (URL)http://europepmc.org/abstract/med/15446827
Publication dates
Published11 Aug 2004

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