ivanovaml/CHOP_inhibitors_CID_SID

The CHOP_inhibitors_CID_SID dataset is a part of the study "Predicting Novel Functional Roles of Designed Small Biomolecules: An ML Approach Utilizing PubChem Compound and Substance Identifiers (CID-SID ML model)" https://doi.org/10.48550/arXiv.2501.02154

This dataset contains 32,431 rows, each representing a unique small molecule sample. Of these, 8,243 are CHOP inhibitors and 24,188 are not CHOP inhibitors. It includes 8 columns, which are features.

Column Details

• Column 1: CID (compound PubChem identifier)
• Column 2: SID (substance PubChem identifier)
• Column 3: target. 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.

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 24,480 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.