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We have created a new mutagenicity benchmark data set with around 8,000 compounds.
A curation effort was undertaken to improve the quality of the structural data and briefly assess the potential reliability of the experimental results of a mutagenicity benchmark dataset (Hansen) that was constructed by combining data from multiple sources [31]; not all of these sources provide the data in a readily available format.
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AG 3982: To create this database, we used the benchmark database called Ames mutagenicity [35], [36].
Previously the Benchmark data set was the largest mutagenicity data set containing more than 6000 molecules classified as mutagens and non-mutagens.
To exclude the possibility of an exceptional performance under the P-gp dataset, two benchmark classification datasets were tested: the Ames mutagenicity dataset ("Ames levenberg" model entry, referred to as "Ames" from now on) and the CYP450 inhibition dataset ("CYP450 modulation e-state" model entry, referred to as "CYP450" from now on).
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.
This work included 3 training data sets: Set 1 (Bursi mutagenicity data set) having a total of 4337 compounds, Set 2 (Benchmark data set) with 6512 compounds and Set 3 which was a combination of Set 1 and Set 2 containing 8208 compounds after removing the duplicate structures based on the canonical smiles of the Set 1 and Set 2 using Pipeline Pilot [21].
The nanomaterial showed no mutagenicity.
Realism is our benchmark".
Each represented a benchmark.
That was the benchmark".
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