Data and analysis outputs for: A Scaffold-Aware QSAR and Docking Workflow for Rational Compound Prioritization in Structure-Based Virtual Screening

This Zenodo record provides curated datasets and analysis outputs supporting the manuscript entitled “A Scaffold-Aware QSAR and Docking Workflow for Rational Compound Prioritization in Structure-Based Virtual Screening.” All analyses were performed using reproducible Python-based workflows. The deposited files enable full reproduction of the reported QSAR modeling, scaffold-based data splitting, docking validation, Y-randomization, and applicability domain analyses. The record is publicly visible, and the files are currently under restricted access for peer review. Full access will be granted upon publication.