SMILES as an alternative to the graph in QSAR modelling of bee toxicity

Andrey A. Toropov, Emilio Benfenati

Research output: Contribution to journalArticle

Abstract

Simplified Molecular Input Line Entry System (SMILES) nomenclature has been used as elucidating the molecular structure in construction of the quantitative structure-activity relationships (QSAR) for predicting bee toxicity. On the basis of the symbols used in the SMILES notation numerical parameters have been obtained, which are simple and fast to calculate. The method has been used to develop a QSAR model to predict toxicity of pesticides on bees. Results on a heterogeneous set of pesticides are good. Statistical characteristics of this model are: n = 85, R2 = 0.68, s = 0.82, F = 180 (training set); n = 20, R2 = 0.72, s = 0.68, F = 46 (test set).

Original languageEnglish
Pages (from-to)57-60
Number of pages4
JournalComputational Biology and Chemistry
Volume31
Issue number1
DOIs
Publication statusPublished - Feb 2007

Keywords

  • Bee toxicity
  • Optimal descriptors
  • QSAR
  • SMILES

ASJC Scopus subject areas

  • Biochemistry
  • Structural Biology
  • Analytical Chemistry
  • Physical and Theoretical Chemistry

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