[id] => 82
[recorddate] => 2007:01:13:16:58:58
[lastupdate] => 2007:01:13:16:58:58
[type] => article
[place] => Bucuresti, Romania
[subject] => chemistry - computational; chemistry - inorganic; chemistry - organic; informatics - models implementation; mathematics - modeling; medicine - informatics
[relatedworks] =>
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[file] => ?f=82
[mime] => application/pdf
[size] => 755421
[pubname] => Therapeutics: Pharmacology and Clinical Toxicology
[pubinfo] => RP Press
[pubkey] => ISSN 1583-0012
[workinfo] => X(1): 110-114
[year] => 2006
[title] => Modeling of structure-toxicity relationship of alkyl metal compounds by integration of complex structural information
[authors] => Sorana D. BOLBOACĂ, Lorentz JÄNTSCHI
[abstract] =>
Alkyl metal compounds are ubiquitously toxins, known to be immunotoxic and/or neurotoxic. Starting with the complex information offered by the molecular structure of ten alkyl metal compounds, theirs toxicity was model by applying an original methodology. The obtained models were evaluated and validated by means of correlation coefficients, statistical parameters of models, and by cross-validation correlation coefficients. The model with the highest predictive ability (r2cv(loo) = 0.9965) shows that the toxicity of alkyl metal compounds is alike geometrical and topological, depend on the mass and partial change, and is related with mechanical work of property and its field.
Rezumat:
Compuşii metal alchil sunt toxine ubicuitare cu proprietăţi imunotoxice sau/şi neurotoxice. Pornind de la informaţiile complexe oferite de structura moleculară a zece compuşi metal alchil, toxicitatea acestora a fost modelată prin aplicarea unei metodologii originale. Evaluarea şi validarea modelelor obţinute s-a realizat prin studiul coeficienţilor de corelaţie, a parametrilor statistici asociaţi modelelor şi a coeficienţilor de corelaţie încrucişată. Modelul cu capacitatea cea mai bună de predicţie (r2cv(loo) = 0.9965) evidenţiază că, toxicitatea compuşilor metal alchil este deopotrivă de natură topologică şi geometrică, depinde de masă şi sarcina parţială, şi este în relaţie directă cu lucrul şi câmpul proprietăţii.
Cuvinte cheie: Relaţii Structură-Activitate (SAR); Compuşi metal alchil; Integrarea informaţiilor complexe; Familia Descriptorilor Moleculari (MDF)
[keywords] => Structure-Activity Relationships (SAR); Alkyl metal compounds; Complex information integration; Molecular Descriptors Family (MDF)
[acknowledgment] => Cercetarea a fost suportată parţial de către Ministerul Educaţiei şi Cercetării prin proiectul ET36/UEFISCSU/2005.