Assessment of applicability domain of QSAR models
The " Domain Manager" is a software tool developed for automatic extraction of a features from training set molecules used for QSAR modelling purpose. These features are encoded and organized as a layers in the ultimate model domain ordered in the following way: Parameter ranges - ranges of the molecular parameters for chemicals in the training set, that is, the descriptor space of the training set; Structural domain - defines the structural similarity between chemicals that are correctly predicted by the model. The structural neighborhood of atom-centered fragments is used to determine this similarity; Mechanistic domain - it combines the reliability of specific reactive groups hypothesized to cause the effect and the domain of explanatory variables determining the parametric requirements in order for functional groups to elicit their reactivity; Metabolism domain- it accounts the reliability of simulated metabolism (metabolites, pathways, and maps) if metabolic activation of chemicals is a part of the (Q)SAR model.
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