Computational Dataset Supporting the Predicted Squalene–KEAP1 Interaction

This dataset contains computational files supporting the study “Squalene as a Candidate Isoprenoid Signalling Molecule: Computational Evidence for a Predicted KEAP1 Interaction and an Evolutionary Hypothesis for Antioxidant Defence.” The dataset includes Molecular Operating Environment (MOE) target-screening files, receptor and native-ligand structures, prepared AutoDock Vina PDBQT files, docking configuration files, native-ligand redocking and RMSD validation outputs, squalene docking results, and protein–ligand interaction-analysis files. The computational analyses include structures associated with PDB IDs 6TYM, 6SP4 and 5CGJ. The dataset is intended to support reproducibility and further computational investigation of the predicted squalene–KEAP1 interaction. MOE database (.mdb) files require compatible MOE software for direct inspection.