Heme-Retaining Molecular Docking Dataset for R- and S-Bupropion in CYP2B6

This dataset contains the computational data and reproducibility materials supporting the study “Reproducible Heme-Retaining Docking of Bupropion Enantiomers in CYP2B6 Reveals Model–Experiment Discordance in Stereoselectivity.” The archive includes the prepared CYP2B6 heme-retaining receptor, R- and S-bupropion ligand inputs, primary and repeated-seed AutoDock Vina docking outputs, pose-level target-carbon-to-heme-iron geometry measurements, seed-level summary statistics, manuscript figures, and reproducibility materials. The study evaluates whether static heme-retaining molecular docking reproduces experimentally established CYP2B6 stereoselectivity for bupropion hydroxylation. The computational results reproducibly favor R-bupropion in top-ranked docking score and best-pose target geometry, in contrast to experimental evidence favoring S-bupropion hydroxylation. The dataset is provided to support transparency, reproducibility, and independent evaluation of the computational analysis.