[Prediction of the acute toxicity of benzimidazole compounds by the electron structure of their molecules].
The relationship between acute toxicity of benzimidazole series compounds and electron structure of molecules was followed by using the method of potential functions, the method of basic components and the CHARM programme. The principal possibility of predicting toxicity of various derivatives of this class by electron structure of their molecules was shown. The fragment method of the assessment of characteristics in the range of CNDO/2 approximation permitting the quality of prognosis of 86-93% is proposed.
Belik
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Lebedeva
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D000465:Algorithms; D000818:Animals; D001562:Benzimidazoles / Q000633:toxicity*; D004583:Electrons; D008968:Molecular Conformation; D011379:Prognosis; D012984:Software; D013329:Structure-Activity Relationship
D001562:Benzimidazoles
Prognozirovanie ostroĭ toksichnosti soedineniĭ riada benzimidazola po élektronnoĭ strukture ikh molekul.