On April 30, 2007, Serafimova, R.; Todorov, M.; Pavlov, T.; Kotov, S.; Jacob, E.; Aptula, A.; Mekenyan, O. published an article.Recommanded Product: 4719-04-4 The title of the article was Identification of the Structural Requirements for Mutagenicity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model. And the article contained the following:
The tissue metabolic simulator (TIMES) modeling approach is a hybrid expert system that couples a metabolic simulator together with structure toxicity rules, underpinned by structural alerts, to predict interaction of chems. or their metabolites with target macromols. Some of the structural alerts representing the reactivity pattern-causing effect could interact directly with the target whereas others necessitated a combination with two- or three-dimensional quant. structure-activity relationship models describing the firing of the alerts from the rest of the mols. Recently, TIMES has been used to model bacterial mutagenicity (O. Mekenyan, O., et al.,2004). The original model was derived for a single tester strain, Salmonella typhimurium (TA100), using the Ames test by the National Toxicol. Program (NTP). The model correctly identified 82% of the primary acting mutagens, 94% of the nonmutagens, and 77% of the metabolically activated chems. in a training set. The identified high correlation between activities across different strains changed the initial strategic direction to look at the other strains in the next modeling developments. In this respect, the focus of the present work was to build a general mutagenicity model predicting mutagenicity with respect to any of the Ames tester strains. The use of all reactivity alerts in the model was justified by their interaction mechanisms with DNA, found in the literature. The alerts identified for the current model were analyzed by comparison with other established alerts derived from human experts. In the new model, the original NTP training set with 1341 structures was expanded by 1626 proprietary chems. provided by BASF AG. Eventually, the training set consisted of 435 chems., which are mutagenic as parents, 397 chems. that are mutagenic after S9 metabolic activation, and 2012 nonmutagenic chems. The general mutagenicity model was found to have 82% sensitivity, 89% specificity, and 88% concordance for training set chems. The model applicability domain was introduced accounting for similarity (structural, mechanistic, etc.) between predicted chems. and training set chems. for which the model performs correctly. The experimental process involved the reaction of 2,2′,2”-(1,3,5-Triazinane-1,3,5-triyl)triethanol(cas: 4719-04-4).Recommanded Product: 4719-04-4
The Article related to mutagenicity mol flexibility qsar model mutagen, Toxicology: Carcinogens, Mutagens, and Teratogens and other aspects.Recommanded Product: 4719-04-4
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