| cff-version: 1.2.0 | |
| message: "If you use this benchmark, please cite this version and the original PDB structure publications." | |
| title: "MacroCycle Dataset: From PDB Structures to a Computation-Ready Benchmark" | |
| type: dataset | |
| version: 0.0.0 | |
| date-released: 2026-08-21 | |
| authors: | |
| - name: "MacroCycle Benchmark contributors" | |
| license: CC-BY-4.0 | |
| abstract: >- | |
| A curated benchmark of 1,861 experimentally determined | |
| protein-macrocycle binding modes spanning 1,570 unique unprotonated | |
| macrocycle structures, with audited reference ligand bond orders, | |
| computationally prepared and audited pH 7.4 protonated forms, protein | |
| structures, SMILES, and metadata. | |
| keywords: | |
| - macrocycle | |
| - cyclic peptide | |
| - conformational sampling | |
| - molecular docking | |
| - structural bioinformatics | |
| - benchmark dataset | |