Datasets:
haneulpark
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README.md
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“Liability Predictor,” a free web tool to predict HTS artifacts has been created with HTS datasets for thiol reactivity, redox activity, and luciferase (firefly and nano) activity, and each dataset contains ~5000 compounds.
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The datasets uploaded to our Hugging Face repository have been sanitized using RDKit and MolVS.
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If you want to try these processes with the original dataset, please follow the instructions in the [Processing Script.py]() file in the maomlab/Liability.
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More specifically, they generated, curated, and integrated HTS data sets for thiol reactivity, redox activity, and luciferase (firefly and nano) activity and developed and validated quantitative structure–interference relationship (QSIR) models to predict these nuisance behaviors.
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Both the models and the curated data sets were implemented in “Liability Predictor,” publicly available at https://liability.mml.unc.edu/. “Liability Predictor” may be used as part of chemical library design or for triaging HTS hits.
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“Liability Predictor,” a free web tool to predict HTS artifacts has been created with HTS datasets for thiol reactivity, redox activity, and luciferase (firefly and nano) activity, and each dataset contains ~5000 compounds.
|
151 |
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152 |
The datasets uploaded to our Hugging Face repository have been sanitized using RDKit and MolVS.
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153 |
+
If you want to try these processes with the original dataset, please follow the instructions in the [Processing Script.py](https://huggingface.co/datasets/maomlab/Liability/tree/main/preprocessing%20scripts) file in the maomlab/Liability.
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More specifically, they generated, curated, and integrated HTS data sets for thiol reactivity, redox activity, and luciferase (firefly and nano) activity and developed and validated quantitative structure–interference relationship (QSIR) models to predict these nuisance behaviors.
|
156 |
Both the models and the curated data sets were implemented in “Liability Predictor,” publicly available at https://liability.mml.unc.edu/. “Liability Predictor” may be used as part of chemical library design or for triaging HTS hits.
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