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.
Original language | English |
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Pages (from-to) | 1564-1574 |
Number of pages | 11 |
Journal | Journal of Chemical Information and Modeling |
Volume | 51 |
Issue number | 7 |
DOIs | |
Publication status | Published - Jul 25 2011 |
ASJC Scopus subject areas
- Chemical Engineering(all)
- Chemistry(all)
- Computer Science Applications
- Library and Information Sciences