Computational supplement for "Receptor assembly changes the interpretation of natural product docking at the OPTN–TBK1 interface"

Computational supplementary dataset for the manuscript PIM-2026-0032R2, "Receptor assembly changes the interpretation of natural product docking at the OPTN–TBK1 interface", accepted for publication in Perspectives on Integrative Medicine. The data are distributed as nine multipart SQLite databases (PIM_R2_computational_supplement_data_part01of09.sqlite to part09of09.sqlite) that store the package files with zlib compression. The standard-library Python script extract_pim_dataset.py (Python 3.9 or later) verifies all parts and restores the package of 3,033 files. PIM_R2_computational_supplement_SQLITE_README.txt gives the verification and extraction commands and the SHA-256 checksum of every deposited file. The restored package contains the receptor-composition comparison that was not present in the earlier public archive (https://doi.org/10.5281/zenodo.22131613): 440 contemporaneous pair-only and 440 four-chain docking outputs, the prepared four-chain receptors, analysis results, and scripts for replaying the analyses. A copy of the earlier computational release is included for reference, with machine-local directory prefixes in some of its QA records replaced by placeholders (documented in the package). Docking scores, contacts and distances are descriptive computational outputs; they do not establish binding affinity, inhibition, selectivity, or therapeutic activity.