{"url":"/dataset/posebusters-benchmark","name":"PoseBusters Benchmark","full_name":"PoseBusters Benchmark Set","description_markdown":"These are the protein-ligand complexes of the PoseBusters Benchmark set as described in the paper \"PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences\" [1] with associated code at https://github.com/maabuu/posebusters\r\n\r\nAll protein-ligand complexes were originally submitted to the Protein Data Bank (PDB) [2]. The PoseBusters Benchmark set was curated by us using the PDB and contains 308 cases. All complexes were downloaded from the PDB as MMTF [4] files and processed with PyMOL [5]. \r\n\r\nNote: During peer review we learned that some of the 428 structures contain crystal contacts (e.g. 5S8I_2LY). For the journal paper the results are reported on a subset containing 308 structures. The IDs for this subset can be downloaded here: https://github.com/maabuu/posebusters/files/14516485/posebusters_pdb_ccd_ids.txt\r\n\r\n# References\r\n\r\n[1] Buttenschoen M, Morris GM, Deane CM. PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences. arXiv; 2023. Available from: http://arxiv.org/abs/2308.05777\r\n\r\n[2] H.M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T.N. Bhat, H. Weissig, I.N. Shindyalov, P.E. Bourne, The Protein Data Bank (2000) Nucleic Acids Research 28: 235-242 https://doi.org/10.1093/nar/28.1.235.","description_withheld":null,"homepage":"https://zenodo.org/records/8278563","introduced_date":"2023-08-10","introduced_date_note":null,"introduced_by":{"paper":"/paper/posebusters-ai-based-docking-methods-fail-to","title":"PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences","first_author":"Martin Buttenschoen","url":null},"license":{"name":"Creative Commons Attribution 4.0 International","url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"modalities":[],"tasks":[],"languages":[{"name":"English","url":"/datasets/language/english"}],"variants":["PoseBusters Benchmark"],"data_loaders":[],"num_papers_in_archive":7,"source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28"},"benchmarks":[],"papers_with_a_benchmark_row":[],"syntology_totals":{"read_at":"2026-09-24T18:15:14+00:00","papers_with_samples":0,"samples_harvested":0,"samples_ran":0,"samples_unverified":0,"pointer_only_for_licence":0,"papers_with_no_sample_that_ran":0,"note":"the per-paper counts above, summed; not a rate"},"papers_note":"The archive never published its papers-using-dataset list; these are papers with a leaderboard row on this dataset's benchmarks."}