Reproducibility Data for an Exploratory Fully Computational Prioritization of ELOVL6-Targeting Candidate Molecules

This record contains the reproducibility materials for an exploratory,fully computational study of ELOVL6-targeting candidate molecules. The deposit includes the fixed 166-molecule retrospective LibDock benchmark panel, molecule ID/class manifest, receptor and docking-region definitions,successful and failed docking outputs, ranked scores, five-candidate external calibration, corrected score-pIC50 analyses, source-label and 1-µM-threshold sensitivity audits, local AlphaFold3 pLDDT analysis, analysis scripts, ADMET and retrosynthetic outputs, and the Compound 437-only membrane molecular dynamics archive. The LibDock benchmark showed weak discrimination and no early enrichment.The generated molecules are computationally prioritized experimental hypotheses and are not experimentally validated ELOVL6 inhibitors.Compound 437 membrane simulations are interpreted only as a molecule-specific pose-consistency stress test and provide no dynamic evidence for Compound 383.