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Counter propagation artificial neural network was applied for modeling the mutagenicity of 95 aromatic and heteroaromatic amines collected from the literature. Molecules were represented by topostructural, topochemical, geometrical and quantum chemical descriptors. A sphere exclusion algorithm was used for rational division of the dataset into training and test sets. The initial training set was improved...
In many instances of risk assessment, one has to estimate the potential risk of chemicals using limited experimental data, or no empirical data at all. In such cases, the use of non-empirical parameters, which can be calculated directly from structure, is a viable option for the risk assessor. Graph invariants have been used in predicting properties of congeneric sets of chemicals and determining...
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