RDKit-Derived Molecular Descriptors for 72 Antiviral Compounds

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

Read full text
Authors: Mohammed S.Y. Alsharafi
DOI: 10.5281/zenodo.18235895
Cited by: 0

Abstract

This dataset contains computationally generated molecular descriptors for 72 clinically relevant antiviral compounds, calculated using the RDKit cheminformatics toolkit. It is intended for use in quantitative structure-activity relationship (QSAR) modeling, virtual screening, machine learning in drug discovery, and chemoinformatics research focused on antiviral agents.

Fields of Study & Subjects

Computational Drug Discovery Methods Graph theory and applications Machine Learning in Materials Science

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
13 January 2026
Document type
Dataset