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The models were built on public Ames mutagenicity data and a variety of fingerprint descriptors were used.
The COMPACT predictions have also been compared with published Ames mutagenicity data and with our own Hazardexpert predictions for carcinogenicity.
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A set of chemicals specified with mutagenicity data was retrieved, and necessary information was extracted and transferred to the working file.
The mutagenicity data are reviewed and acceptable data are entered into the Genetic Activity Profile system to catalog and display the submitted information.
To validate the developed models two external data sets, AID1189 and AID1194, with mutagenicity data were tested showing 62% accuracy with 67% precision and 65% ROC area and 91% accuracy, 91% precision with 96.3% ROC area respectively.
Table 3 and Figure 2 show the mutagenicity data for two samples from the chlorinated pool and two from the brominated pool in strain TA100.
Previously the Benchmark data set was the largest mutagenicity data set containing more than 6000 molecules classified as mutagens and non-mutagens.
The Bursi mutagenicity data set containing 4337 compounds (Set 1) and a Benchmark data set of 6512 compounds (Set 2) were taken as input data set in this work.
Thus, only 8.7% of the 50,000 PMNs submitted during the past 30 years have Salmonella mutagenicity data, almost none of which are available publically, and approximately 2% of pre-1979 PMNs have been reviewed for the need for toxicological data (Guth et al. 2007).
The Ames mutagenicity data set was taken from the compilation by Hansen et al.[26] and contains data of medium quality.
In this paper, firstly, we have applied four classification algorithms - Naïve Bayes, J48, Random Forest and Sequential Minimal Optimizer (SMO) - to model the mutagenicity data of compounds.
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