Difference between revisions of "Article:mtsg07"
From Open Babel
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author = {Paolo Mazzatorta, Liên-Anh Tran, Benoît Schilter, and | author = {Paolo Mazzatorta, Liên-Anh Tran, Benoît Schilter, and | ||
Martin Grigorov}, | Martin Grigorov}, | ||
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Prediction of Ames Test Mutagenicity}, | Prediction of Ames Test Mutagenicity}, | ||
journal = {Journal of Chemical Information and Modeling}, | journal = {Journal of Chemical Information and Modeling}, | ||
− | year = { | + | year = {2007}, |
+ | volume = {47}, | ||
+ | number = {1}, | ||
+ | pages = {34--38}, | ||
abstract = {The Ames mutagenicity test in Salmonella typhimurium is | abstract = {The Ames mutagenicity test in Salmonella typhimurium is | ||
a bacterial short-term in vitro assay aimed at | a bacterial short-term in vitro assay aimed at | ||
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doi = {[http://dx.doi.org/10.1021/ci050400b 10.1021/ci050400b]} | doi = {[http://dx.doi.org/10.1021/ci050400b 10.1021/ci050400b]} | ||
} | } | ||
+ | |||
+ | [[Category:Reference]] |
Revision as of 09:43, 1 February 2007
@article{mtsg07, author = {Paolo Mazzatorta, Liên-Anh Tran, Benoît Schilter, and Martin Grigorov}, title = {Integration of Structure-Activity Relationship and Artificial Intelligence Systems To Improve in Silico Prediction of Ames Test Mutagenicity}, journal = {Journal of Chemical Information and Modeling}, year = {2007}, volume = {47}, number = {1}, pages = {34--38}, abstract = {The Ames mutagenicity test in Salmonella typhimurium is a bacterial short-term in vitro assay aimed at detecting the mutagenicity caused by chemicals. Mutagenicity is considered as an early alert for carcinogenicity. After a number of decades, several (Q)SAR studies on this endpoint yielded enough evidence to make feasible the construction of reliable computational models for prediction of mutagenicity from the molecular structure of chemicals. In this study, we propose a combination of a fragment-based SAR model and an inductive database. The hybrid system was developed using a collection of 4337 chemicals (2401 mutagens and 1936 nonmutagens) and tested using 753 independent compounds (437 mutagens and 316 nonmutagens). The overall error of this system on the external test set compounds is 15\% (sensitivity = 15\%, specificity = 15\%), which is quantitatively similar to the experimental error of Ames test data (average interlaboratory reproducibility determined by the National Toxicology Program). Moreover, each single prediction is provided with a specific confidence level. The results obtained give confidence that this system can be applied to support early and rapid evaluation of the level of mutagenicity concern.}, doi = {10.1021/ci050400b} }