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GIFI-PLS: Modeling of Non-Linearities and Discontinuities in QSAR
Umeå University, Faculty of Science and Technology, Department of Chemistry. (Research Group for Chemometrics)
2000 (English)In: QSAR, Vol. 19, no 4, 345-55 p.Article in journal (Refereed) Published
Abstract [en]

This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chemical structure properties of molecules. The approach, GIFI-PLS, is based on ``binning'' of quantitative X-variables into categorical variables. Each categorical variable is then expanded into a set of linked 1/0 dummy variables, which enable modeling of non-linearity. By way of four QSAR data sets, it is demonstrated that GIFI-PLS is useful for modeling of non-linearity and discontinuity in QSAR, and that the predictive power of a QSAR model may improve.

Place, publisher, year, edition, pages
2000. Vol. 19, no 4, 345-55 p.
Keyword [en]
GIFI-PLS, non-linear PLS, non-linearity, discontinuity
Identifiers
URN: urn:nbn:se:umu:diva-8420DOI: 10.1002/1521-3838(200010)19:4<345::AID-QSAR345>3.0.CO;2-QOAI: oai:DiVA.org:umu-8420DiVA: diva2:148091
Available from: 2008-01-22 Created: 2008-01-22 Last updated: 2013-02-28Bibliographically approved

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Wold, Svante

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