Grouping

Category definition module provides the user with several means of grouping chemicals into a toxicologically meaningful category based on the specifics of the target molecule.  The chemicals could be grouped according to different measures of “similarity” (structural or mechanistic similarity) so that within a category data gaps can be filled by read-across or trend analysis. This is the critical step in the workflow and several options are available in the Toolbox to assist the user in better definition of the category.

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In this section the users are able to:

qsar hex bullet - Grouping Search for analogues based on the specifics of the target structure – Find analogues of your substance and the available experimental data for them. The identified analogues (structural and/or mechanistically similar to the target chemical) could be further used for filling of the target` data gaps.

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qsar hex bullet - Grouping Search for analogues based on the specifics of the target`s metabolites – Find analogues of your substance accounting for their (a)biotic activation. Define searching criteria for a specific metabolite(s) or for the whole package (parent and metabolites)

E.g. Search for chemicals that are above 50% structurally similar to your target chemical and produce aldehyde

qsar hex bullet - Grouping Check the consistency of the defined category – Applying of the category elements helps you to compare the similarity between the category members with respect to a defined endpoint. Three levels of similarity are checked – physico-chemical, structural and mechanistic similarity. In addition, all relevant experimental data could be collected in order to support the consistency of the category.

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qsar hex bullet - Grouping Calculate alert performance – Alert performance functionality informs the user on the predictive power of the specific alerts or structural features in the profilers and thus their applicability to build categories of analogues with consistent experimental outcome.

qsar hex bullet - Grouping Subcategorize the defined category – refine the category outside the data gap filling

qsar hex bullet - Grouping Combine two or more chemical lists into one or find the common structures between chemical lists

qsar hex bullet - Grouping Cluster a category – separate a chemical list into clusters based on the knowledge in selected profiler (structural or mechanistic cluistering)