umu.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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, p. 345-55Article 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, p. 345-55
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, id: diva2:148091
Available from: 2008-01-22 Created: 2008-01-22 Last updated: 2013-02-28Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Search in DiVA

By author/editor
Wold, Svante
By organisation
Department of Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 23 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf