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README.md
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The CHOP_inhibitors_SMILES_1H_NMR_spectrosopy_concise dataset is a part of the study "Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)"
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https://doi.org/10.48550/arXiv.2504.09537
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The SMILES notations on the remaining samples were then converted into 1H NMR spectroscopy data using the NMRDB online tool https://www.nmrdb.org/new_predictor/index.shtml?v=v2.171.1, counting the 1H NMR spectroscopy chemical shifts in ranges defined by natural numbers.
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license:
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authors:
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- Nicola Russo
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- Konstantin Nikolic
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- Gueorgui Mihaylov
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The CHOP_inhibitors_SMILES_1H_NMR_spectrosopy_concise dataset is a part of the study "Predicting Nanoparticle Effects on Small Biomolecule Functionalities Using the Capability of Scikit-learn and PyTorch: A Case Study on Inhibitors of the DNA Damage-Inducible Transcript 3 (CHOP)"
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https://doi.org/10.48550/arXiv.2504.09537
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The SMILES notations on the remaining samples were then converted into 1H NMR spectroscopy data using the NMRDB online tool https://www.nmrdb.org/new_predictor/index.shtml?v=v2.171.1, counting the 1H NMR spectroscopy chemical shifts in ranges defined by natural numbers.
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license: apache-2.0
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authors:
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- Mariya L. Ivanova
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- Nicola Russo
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- Konstantin Nikolic
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- Gueorgui Mihaylov
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