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

Paper ID Volume ID Publish Year Pages File Format Full-Text
15557 1427 2007 4 PDF Available
Title
SMILES as an alternative to the graph in QSAR modelling of bee toxicity
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).

Keywords
QSAR; Bee toxicity; SMILES; Optimal descriptors
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SMILES as an alternative to the graph in QSAR modelling of bee toxicity
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Publisher
Database: Elsevier - ScienceDirect
Journal: Computational Biology and Chemistry - Volume 31, Issue 1, February 2007, Pages 57–60
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Bioengineering
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
100% Money Back Guarantee
Full-text PDF Download
Online Support
Any Questions? feel free to contact us