Identification of Toxifying and Detoxifying Moieties for Mutagenicity Prediction by Priority Assessment
Articolo
Data di Pubblicazione:
2011
Citazione:
Identification of Toxifying and Detoxifying Moieties for Mutagenicity
Prediction by Priority Assessment / M. Casalegno, E. Benfenati, G. Sello. - In: JOURNAL OF CHEMICAL INFORMATION AND MODELING. - ISSN 1549-9596. - 51:7(2011), pp. 1564-1574.
Abstract:
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.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
M. Casalegno, E. Benfenati, G. Sello
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