ivanovaml/CHOP_inhibitors_IUPAC

The CHOP_inhibitors_IUPAC 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

This dataset consists of 19,499 rows, each representing a distinct small molecule sample. It contains 3,213 columns, which are features.

Column Details

• Column 1: PubChem compound identifier (CID).
• Column 2: IUPAC name of the compound.
• Column 3: The label, indicating whether the molecule is a CHOP inhibitor: "1": The molecule is a CHOP inhibitor; "0": The molecule is not a CHOP inhibitor.
• Columns 4-3213: These columns represent the presence or absence of specific functional groups or fragments derived from the IUPAC names. The fragments are tokens of four or fewer letters. A value of 1 indicates that the functional group/fragment is present in the molecule's IUPAC name, while a 0 indicates its absence. This effectively provides a fingerprint of the molecule based on its chemical structure.

The PubChem CIDs of the considered small biomolecule, their labels and the corresponding IUPAC names 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 dataset above 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.