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 |
|---|---|
| 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 |
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ASJC Scopus subject areas
- Chemical Engineering(all)
- Chemistry(all)
- Computer Science Applications
- Library and Information Sciences
Cite this
Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment. / Casalegno, Mose; Benfenati, Emilio; Sello, Guido.
In: Journal of Chemical Information and Modeling, Vol. 51, No. 7, 25.07.2011, p. 1564-1574.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Identification of toxifying and detoxifying moieties for mutagenicity prediction by priority assessment
AU - Casalegno, Mose
AU - Benfenati, Emilio
AU - Sello, Guido
PY - 2011/7/25
Y1 - 2011/7/25
N2 - 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.
AB - 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.
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U2 - 10.1021/ci200075g
DO - 10.1021/ci200075g
M3 - Article
C2 - 21707112
AN - SCOPUS:79960701365
VL - 51
SP - 1564
EP - 1574
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
SN - 1549-9596
IS - 7
ER -