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

DOI10.1016/J.COMPBIOLCHEM.2007.01.003MaRDI QIDQ2373281zbMATH OpenOpenAlexWikidataFDO

Authors Andrey A. Toropov, Emilio Benfenati

Publication date 17 July 2007

Published in Computational Biology and Chemistry (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.compbiolchem.2007.01.003

zbMATH Keywords

QSARSMILESBee toxicityMolecular descriptorsOptimal descriptors

Mathematics Subject Classification ID

Medical applications (general) (92C50) Applications of statistics to environmental and related topics (62P12) Biochemistry, molecular biology (92C40) Computational methods for problems pertaining to biology (92-08)

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Cited in

(6)

• Variation effect on the insecticide activity of DDT analogues. A chemometric approach
• QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors
• QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES
• Development of quantitative interspecies toxicity relationship modeling of chemicals to fish
• QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL
• Neonicotinoids activity against cowpea aphids by computational estimation

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