title: Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment.
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.
authors.affiliation: Department of Chemistry, Materials, and Chemical Engineering Giulio Natta, Via Mancinelli 7, I-20131 Milano, Italy.
authors.forename: Mose'
authors.initials: M
authors.lastname: Casalegno
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.forename: Guido
authors.initials: G
authors.lastname: Sello
mesh_terms: D016208:Databases, Factual; D008956:Models, Chemical; D015394:Molecular Structure; D009153:Mutagens / Q000737:chemistry*
chemical_list: D009153:Mutagens