What question did this study set out to answer?

This study aims to analyze degree-based Prodeg descriptors for their application in QSPR modeling of organic compounds.

February 21, 20260 citationsOpen Access

Degree-Based Prodeg Indices in Graph Theory and Cheminformatics with Sharp Results and QSPR Modeling: Data and Codes

MAMohammed Alsharafi YZYusuf ZerenYıldız Technical University

Key Points

This study aims to analyze degree-based Prodeg descriptors for their application in QSPR modeling of organic compounds.
Curated dataset of 90 organic compounds with various molecular identifiers.
Computed four degree-based Prodeg descriptors from hydrogen-suppressed molecular graphs.
Implemented QSPR workflow including a Kennard-Stone external split, training-only preprocessing, and 5-fold cross-validation.
Evaluated model performance using metrics like R^2, RMSE, and MAE.
Successfully demonstrated the computation of Prodeg indices.
Achieved model evaluation metrics indicating strong predictive capabilities.

Abstract

This Zenodo record provides the curated dataset and reproducible code used in the study on degree-based Prodeg descriptors for quantitative structure–property relationship (QSPR) modeling of physicochemical properties. Files in this record ProdegQSPRdatasetChemeo₂026-01-07ᵥ1. xlsxCurated QSPR dataset for n=90 organic compounds (aromatic-carboxylate series), including molecular identifiers (molecular name, InChI, InChIKey, molecular formula, canonical SMILES), four degree-based Prodeg descriptors (Z−1/2, IP, IP‾, MPI), and physicochemical endpoints compiled from Cheméo. ip-prodeg-index-qspr. ipynbModel benchmarking notebook implementing the full QSPR workflow, including the Kennard–Stone external split (80: 20), training-only preprocessing, 5-fold cross-validation and hyperparameter tuning, final refit on the training set, and evaluation on the fixed external test set. Reported metrics include R², RMSE, and MAE. ProdegIndicescalculation. ipynbThe descriptor computation notebook is used to calculate the Prodeg indices (Z−1/2, IP, IP‾, MPI) from hydrogen-suppressed molecular graphs. Data provenance Physicochemical property values were compiled from Cheméo (https: //www. chemeo. com/) on 07 Jan 2026 (units as reported). The curated dataset includes record identifiers, and additional figures/tables are provided in the associated supplementary materials of the study.

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