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izvor podataka: crosbi

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods (CROSBI ID 202375)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Bertinetto, Carlo ; Duce, Celia ; Solaro, Roberto ; Tiné, Maria Rosaria ; Micheli, Alessio ; Héberger, Károly ; Miličević, Ante ; Nikolić, Sonja Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods // MATCH : communications in mathematical and in computer chemistry, 70 (2013), 1005-1021

Podaci o odgovornosti

Bertinetto, Carlo ; Duce, Celia ; Solaro, Roberto ; Tiné, Maria Rosaria ; Micheli, Alessio ; Héberger, Károly ; Miličević, Ante ; Nikolić, Sonja

engleski

Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods

A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular descriptors, respectively. Recursive Neural Networks (RNN) derive a QSAR by direct treatment of the molecular structure, described through an appropriate graphical tool (variable-size labeled rooted ordered trees) by defining suitable representation rules. The input trees are encoded by an adaptive process able to learn, by tuning its free parameters, from a given set of structureactivity training examples. Owing to the use of a flexible encoding approach, the model is target invariant and does not need a priori definition of molecular descriptors. The results obtained in this study were analyzed together with those of a model based on molecular descriptors, i.e. a Multiple Linear Regression (MLR) model using CROatian MultiRegression selection of descriptors (CROMRsel). The comparison revealed interesting similarities that could lead to the development of a combined approach, exploiting the complementary characteristics of the two approaches.

modeling ; toxicity ; benzene derivatives

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Podaci o izdanju

70

2013.

1005-1021

objavljeno

0340-6253

Povezanost rada

Kemija

Indeksiranost