PLS and N-PLS-based MIA-QSTR modelling of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri

Mohammad Goodarzi, Matheus P. Freitas

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Descriptors based on multivariate image analysis have been used to derive predictive QSTR models of the acute toxicities of phenylsulphonylcarboxylates to Vibrio fischeri. Classical and multilinear partial least squares, PLS and N-PLS, respectively, were applied as regression methods, demonstrating similar predictive capability to each other. Model performance was improved in c. 10% after removing an outlier, and the results were in general agreement with the ones previously obtained through CoMFA and extended topochemical atom indices analysis. Overall, this study showed that a simple procedure is able to give highly predictive models, useful in ecotoxicology, independent of the regression method used for this class of compounds.

Original languageEnglish (US)
Pages (from-to)953-959
Number of pages7
JournalMolecular Simulation
Volume36
Issue number12
DOIs
StatePublished - Oct 1 2010

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Keywords

  • MIA-QSTR
  • N-PLS
  • PLS
  • Vibrio fischeri
  • phenylsulphonyl carboxylates

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modeling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

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