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Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment

, : Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment. Journal of Chemical Information and Modeling 51(7): 1564-1574

The search for structural subunits that affect compound toxicity cannot be manually performed on large databases. In addition, the a priori definition of important groups is impossible. Structural diversity requires the analysis of the complete data space and the selection of the details there present. A single substructure cannot be considered sufficient when assigning compound toxicity. In contrast, if we consider all the substructures in the database as the elements of a complete collection and if we can build a working hierarchy, the identification of the best feasible result using the available data is possible. If the database includes several significant examples, the results will be valuable. The use of a fragment-based description of a mutagenicity database together with the realization of a general hierarchy allows for the identification of the moieties that control the toxifying/detoxifying action of each compound.


PMID: 21707112

DOI: 10.1021/ci200075g

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