GPCR lipid-facing surface fingerprints and candidate screening: code, matrices and docking inputs

Study-specific reproducibility archive for comparative analysis of class A GPCR lipid-facing surfaces. Includes the frozen 286-receptor, 417-position, 16-dimensional fingerprint matrix; per-receptor surface outputs and structural/numbering inputs; analysis code; prepared docking inputs for 11,094 generated molecules and 406 protocol-matched parent assignments; generation seed inputs; and corresponding parameters and result tables. The main reported collections are 163 receptor pairs, 244 seed assignments representing 242 unique ZINC compounds, 904 sampling-robust improved generated candidates and a final Pareto shortlist of 438 candidates. The exact million-compound ZINC screening identifiers and tranche sources are supplied, rather than a redistributed bulk coordinate database. Calculated scores and predicted sites are not experimental validation of binding or subtype selectivity. Historical directory names and source-software requirements are explained in the README. Original study data are licensed under CC BY 4.0; original project code and associated software documentation are licensed under MIT. These licenses apply to the corresponding components. Third-party materials retain their original terms; see LICENSES.md and archive_docs/THIRD_PARTY_NOTICES.md in the code archive. Unzip all four ZIP files into the same directory to reconstruct the study archive.