**QDockBank v1.0** The first utility-level quantum-generated protein active-site fragment dataset, comprising 55 fragments designed for protein–ligand docking research. --- ### Directory Structure QDockBank/ 1e2k/ 1e2k.pdb 1e2k_metadata.json 1e2k_RMSD_docking_result.json 1e2l/ 1e2l.pdb 1e2l_metadata.json 1e2l_RMSD_docking_result.json 1gx8/ 1hdq/ ... index.csv Each folder (`{pdb_id}`) corresponds to a protein fragment and contains: - `{pdb_id}.pdb`- `{pdb_id}_metadata.json`- `{pdb_id}_RMSD_docking_result.json` --- ### Description Each protein fragment represents a predicted active-site conformation generated on IBM’s 127-qubit *Eagle r3* quantum processor. Associated metadata include sequence information, qubit configuration, circuit depth, and computed quantum energies. Docking and RMSD evaluation results are provided for all fragments, enabling benchmarking and comparative analysis against classical and AI-based methods. --- ### Reference Zhang, Y., Yang, Y., Lu, C.-C., Jiang, W., Cheng, F., Fang, B., & Guan, Q. (2025). **QDockBank: A Dataset for Ligand Docking on Protein Fragments Predicted on Utility-Level Quantum Computers.** *arXiv preprint* [arXiv:2508.00837](https://arxiv.org/abs/2508.00837) --- ### License This dataset is released under the MIT License. See the [LICENSE](https://github.com/qiqi-xingyi/QDockBank_/blob/main/LICENSE) file for details. --- ### Related Resources - GitHub Repository: [https://github.com/qiqi-xingyi/QDockBank_](https://github.com/qiqi-xingyi/QDockBank_)- Release: [v1.0](https://github.com/qiqi-xingyi/QDockBank_/releases/tag/v1.0)