Datasets:
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README.md
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In addition, 805 approved drugs from DrugBank that were not involved in the training set, and 664 Ames strong positive samples
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from DGM/NIHS were built as an external validation set.
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## Data splits
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Here we have used the Realistic Split method described in [(Martin et al., 2018)](https://doi.org/10.1021/acs.jcim.7b00166) to split the MutagenLou2023 dataset.
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In addition, 805 approved drugs from DrugBank that were not involved in the training set, and 664 Ames strong positive samples
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from DGM/NIHS were built as an external validation set.
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This is a mirror of the [official Github repo](https://github.com/Louchaofeng/Ames-mutagenicity-optimization) where the dataset was uploaded in 2023.
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## Data splits
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Here we have used the Realistic Split method described in [(Martin et al., 2018)](https://doi.org/10.1021/acs.jcim.7b00166) to split the MutagenLou2023 dataset.
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