کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
15557 1427 2007 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
SMILES as an alternative to the graph in QSAR modelling of bee toxicity
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
SMILES as an alternative to the graph in QSAR modelling of bee toxicity
چکیده انگلیسی

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).

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Biology and Chemistry - Volume 31, Issue 1, February 2007, Pages 57–60
نویسندگان
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