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Beyond Simple Chemical Structure Similarity Assessment (2)

pdf fileLong A; Webb S;

Presented by Tony Long at the 2019 EU-ToxRisk General Assembly and Open Symposium. 



There is a recognised need for read-across approaches to move beyond grouping chemicals based purely on the similarities of their molecular structures. We have developed two methods that could be deployed to group chemicals based on similarity in their metabolic biotransformation profiles. In the first method we apply a simple binary (dichotomous) Tanimoto method to compare the biotransformation fingerprints of target compounds and analogues. Fingerprints are derived from Meteor Nexus predictions of first generation metabolites. In the second method we assess the structural similarities of concordant metabolites, defined as those arising via the same biotransformation in their respective Meteor Nexus predictions. Combining the structural similarities of all first-generation metabolite pairs using the continuous-data Tanimoto method gives an alternative method of expressing the biotransformation profile similarity. Current
work is focused on automating these methods and providing a tool for visualising and reporting the results.


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