Abstract
Virtual toxicity of N 3 , N 5 - diphenyl - 1,4 - dihydropyridine - 3,5 - dicarbohydrazides [2A - 2D’] and 2,6 - dimethyl - 1,4 - dihydropyridine - 3,5 - yl - bis[carbonyl - 2 (phenyl)]pyrazolidine - 3,5 - diones] [3A - 3D’] were extensively studied. Computational toxic ology and mutagenicity profiles of these compounds were generated by using TOPKAT 6.1 (Toxicity Prediction Komputer Assisted Technology version 6.1) . The molecular structure of the query compound was given as a SMILES string and a desired TOPKAT predictor was selected. TOPKAT automatically conducts a unique 2 - stage analysis of the query compound. Various models were assessed and obtained results were thoroughly discussed.
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