{
  "source": "ORD Dataset Wishlist",
  "snapshot_date": "2026-09-25",
  "ord_wishlist_status_at_snapshot": "Available",
  "ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126860848",
  "ord_data_issue": null,
  "title": "Bayesian Optimization over Multiple Experimental Fidelities Accelerates Automated Discovery of Drug Molecules",
  "doi": "10.1021/acscentsci.4c01991",
  "journal": "ACS Central Sci",
  "publication_date": "2025-02-05",
  "authors": [
    "Matthew A. McDonald",
    "Brent A. Koscher",
    "Richard B. Canty",
    "Jason Zhang",
    "Angelina Ning",
    "Klavs F. Jensen"
  ],
  "article_open_access": {
    "status": "diamond",
    "license": "cc-by"
  },
  "dataset_size_estimate": 500,
  "experiment_type": "automated synthesis",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "yes",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://zenodo.org/records/13983042",
      "what": "Zenodo deposit with all code and data: platform_queue_scripts.zip, iter1/iter2 synthesis-pathway PDFs (~5.9 and 5.6 MB), Automated_HPLC_data.zip (1.39 GB), MF-BO code, training data, generative algorithm and assay results.",
      "license": "CC-BY-4.0"
    },
    {
      "url": "https://zenodo.org/api/records/13983042/files/platform_queue_scripts.zip/content",
      "what": "10 JSON queue files (iteration1: 6, iteration2: 4) with 368 reaction entries in total. Fields: predicted_reactants, predicted_reagents, predicted_catalysts, predicted_solvents, reaction_smiles, target_product, final_product [index, yes/no, SMILES, n], total_volume (500). Outcomes: 191 yes, 177 no.",
      "license": "CC-BY-4.0"
    },
    {
      "url": "https://pmc-oa-opendata.s3.amazonaws.com/PMC11869128.1/oc4c01991_si_001.pdf",
      "what": "Main SI PDF (platform details, synthesis details; per the board notes, from p32 it lists product SMILES, LC retention time and observed m/z). si_002/si_003 are the synthesis pathways for iterations 1 and 2. Listed, not downloaded.",
      "license": "CC BY 4.0 (article; PMC OA)"
    }
  ],
  "notes": "ACS Central Science 2025, 11, 346 (DOI 10.1021/acscentsci.4c01991), CC BY 4.0. Code and data are on Zenodo (10.5281/zenodo.13983042, CC-BY-4.0). platform_queue_scripts.zip has 10 JSON queue files for two design iterations with 368 reaction entries. Each entry gives reactant, reagent, catalyst and solvent SMILES, a reaction SMILES, the target product and a yes/no outcome for the final product, so reactant SMILES do not need to be worked out from the SI. The board estimate is ~500 automated reactions; reconcile the queue files against the SI (from p32, product SMILES, LC retention time and observed m/z) and the synthesis-pathway PDFs. The queue fields are named 'predicted_*' (computer-proposed conditions), so confirm the conditions actually run, the amounts and concentrations (the queue gives only a 500 uL total volume), temperatures and times from the platform description in the SI. Routes are multistep, and later steps may use crude intermediates from earlier ones. The 1.4 GB HPLC archive is not needed for curation.",
  "verification_caveats": "Outcomes are qualitative (LC-MS detection of the target: yes/no, retention time, m/z), not yields. Multistep automated routes may need crude intermediates linked across reactions. Conditions in the queue files are 'predicted' and may differ from what was executed. Stoichiometry and concentrations are not in the JSON. The ~500 board estimate versus 368 queue entries needs reconciling."
}