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Pregled bibliografske jedinice broj: 679108

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


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 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 679108 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

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

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

Izvornik
MATCH Communications in Mathematical and in Computer Chemistry (0340-6253) 70 (2013); 1005-1021

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
modeling ; toxicity ; benzene derivatives

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
022-1770495-2901 - Razvoj modela za procjenu vrijednosti konstanti stabilnosti (Raos, Nenad, MZOS ) ( POIROT)
098-0982934-2719 - Ekološko modeliranje za održivo upravljanje resursima (Legović, Tarzan, MZOS ) ( POIROT)

Ustanove:
Institut za medicinska istraživanja i medicinu rada, Zagreb,
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Sonja Nikolić (autor)

Avatar Url Ante Miličević (autor)

Citiraj ovu publikaciju:

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 (međunarodna recenzija, članak, znanstveni)
Bertinetto, C., Duce, C., Solaro, R., Tiné, M., Micheli, A., Héberger, K., Miličević, A. & Nikolić, S. (2013) Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods. MATCH Communications in Mathematical and in Computer Chemistry, 70, 1005-1021.
@article{article, author = {Bertinetto, Carlo and Duce, Celia and Solaro, Roberto and Tin\'{e}, Maria Rosaria and Micheli, Alessio and H\'{e}berger, K\'{a}roly and Mili\v{c}evi\'{c}, Ante and Nikoli\'{c}, Sonja}, year = {2013}, pages = {1005-1021}, keywords = {modeling, toxicity, benzene derivatives}, journal = {MATCH Communications in Mathematical and in Computer Chemistry}, volume = {70}, issn = {0340-6253}, title = {Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods}, keyword = {modeling, toxicity, benzene derivatives} }
@article{article, author = {Bertinetto, Carlo and Duce, Celia and Solaro, Roberto and Tin\'{e}, Maria Rosaria and Micheli, Alessio and H\'{e}berger, K\'{a}roly and Mili\v{c}evi\'{c}, Ante and Nikoli\'{c}, Sonja}, year = {2013}, pages = {1005-1021}, keywords = {modeling, toxicity, benzene derivatives}, journal = {MATCH Communications in Mathematical and in Computer Chemistry}, volume = {70}, issn = {0340-6253}, title = {Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods}, keyword = {modeling, toxicity, benzene derivatives} }

Časopis indeksira:


  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus





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