datasets
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CID_SID_IUPAC_PAIN
Dataset Purpose
The dataset CID_SID_IUPAC_PAIN had been used in the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Info
This dataset is from samples used in the PubChem AID 686978 bioassay focuced on "qHTS for Inhibitors of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1): qHTS in Cells in… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/CID_SID_IUPAC_PAIN.CHOP_inhibitors_IUPACThe 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).… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/CHOP_inhibitors_IUPAC.TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups
Purpose of the Dataset
The TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups dataset is a part of the study "Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors" https://doi.org/10.48550/arXiv.2503.05591
Dataset Details
This dataset had been leveraged for computations, such as:
determine the most or least desirable functional… See the full description on the dataset page: https://huggingface.co/datasets/ivanovaml/TDP1_targetsInhibitors_CID_SID_IUPACs_functionalGroups.