uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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
Benchmarking Variable Selection in QSAR
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmaceutical Biosciences. (Farmaceutisk bioinformatik)
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
2012 (English)In: Molecular Informatics, ISSN 1868-1743, Vol. 31, no 2, 173-179 p.Article in journal (Refereed) Published
Abstract [en]

Variable selection is important in QSAR modeling since it can improve model performance and transparency, as well as reduce the computational cost of model fitting and predictions. Which variable selection methods that perform well in QSAR settings is largely unknown. To address this question we, in a total of 1728 benchmarking experiments, rigorously investigated how eight variable selection methods affect the predictive performance and transparency of random forest models fitted to seven QSAR datasets covering different endpoints, descriptors sets, types of response variables, and number of chemical compounds. The results show that univariate variable selection methods are suboptimal and that the number of variables in the benchmarked datasets can be reduced with about 60?% without significant loss in model performance when using multivariate adaptive regression splines MARS and forward selection.

Place, publisher, year, edition, pages
2012. Vol. 31, no 2, 173-179 p.
Keyword [en]
Variable selection, Benchmarking, Optimization, Model performance
National Category
Pharmaceutical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-171437DOI: 10.1002/minf.201100142ISI: 000300675200007OAI: oai:DiVA.org:uu-171437DiVA: diva2:510899
Available from: 2012-03-19 Created: 2012-03-19 Last updated: 2012-03-19Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Eklund, MartinNorinder, Ulf

Search in DiVA

By author/editor
Eklund, MartinNorinder, Ulf
By organisation
Department of Pharmaceutical BiosciencesDepartment of Pharmacy
Pharmaceutical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 662 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • 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