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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
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