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ivanovaml
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CHOP_inhibitors_SMILES_13C_NMR_spectrosopy_concise

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SMILES
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End of preview. Expand in Data Studio

The CHOP_inhibitors_SMILES_13C_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)" https://doi.org/10.48550/arXiv.2504.09537

Dataset content: The Dataset has 20,309 rows of samples, 220 columns of features. Each feature corresponds to a range of the 13C NMR spectroscopy chemical shifts scale. Natural numbers have defined these ranges. The values of the features are the number of chemical picks in the corresponding range/feature for the relevant compound. The column "target" contains the labels, as follows: 1 for the active CHOP inhibitors and 0 for the inactive inhibitors.

Dataset generation: The labels and the corresponding SMILES were taken from PubChem AID 2732 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/2732 "HTS for small molecule inhibitors of CHOP to regulate the unfolded protein response to ER stress", which contains 8,241 active and 210,429 inactive compounds. The inactive samples were reduced to 12,091 samples by merging the aforementioned dataset with the dataset of PubChem AID 1996 bioassay https://pubchem.ncbi.nlm.nih.gov/bioassay/1996 "Aqueous Solubility from MLSMR Stock Solutions", on SMLES, keeping only the common compounds for both bioassays. The SMILES notations on the remaining samples were then converted into 13C NMR spectroscopy data using the NMRDB online tool https://www.nmrdb.org/13c/index.shtml?v=v2.138.0, counting the 13C NMR spectroscopy chemical shifts in ranges defined by natural numbers.

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