{
  "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=127169770",
  "ord_data_issue": null,
  "title": "Developing Pharmaceutically Relevant Pd-Catalyzed C–N Coupling Reactivity Models Leveraging High-Throughput Experimentation",
  "doi": "10.1021/jacs.5c00933",
  "journal": "JACS",
  "publication_date": "2025-05-29",
  "authors": [
    "Seung Kyun Ha",
    "Dipannita Kalyani",
    "Michael S. West",
    "Jessica A. Xu",
    "Yu‐hong Lam",
    "Thomas J. Struble",
    "Spencer D. Dreher",
    "Shane W. Krska",
    "Stephen L. Buchwald",
    "Klavs F. Jensen"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": 2000,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Hard",
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "no",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/jacs.5c00933",
      "what": "Article landing page (ACS)",
      "license": "ACS standard terms per Crossref (TDM policy links only); OpenAlex reports green OA via PubMed (article license, not data)"
    },
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/Developing_Pharmaceutically_Relevant_Pd-Catalyzed_C_N_Coupling_Reactivity_Models_Leveraging_High-Throughput_Experimentation/29182375",
      "what": "Only SI file: ja5c00933_si_001.pdf (14.7 MB). Per curator notes it holds the grid-image data. Checked by figshare API listing only, not downloaded.",
      "license": "CC BY-NC 4.0 (figshare label on the ACS SI record)"
    },
    {
      "url": "https://europepmc.org/article/PMC/PMC13047508",
      "what": "PMC copy (PMID 40439243). The Europe PMC full-text XML is not available, so no data-availability statement or repository link was found.",
      "license": "unknown"
    }
  ],
  "notes": "Pd-catalyzed C–N coupling HTE dataset (MIT / Merck collaboration), JACS 2025, DOI 10.1021/jacs.5c00933. The published reaction outcomes are only grid images in the SI PDF (ja5c00933_si_001.pdf on ACS figshare). There is no machine-readable SI file, and no public code or data repository was found. Many reactants and catalysts would need SMILES. The card lists about 2000 reactions, but the SI description mentions 4204 unique products, so the full dataset may be larger. Curating from the images alone is not practical, so an author-supplied tabular dataset (ideally with SMILES) is needed before this can be worked.",
  "verification_caveats": "Outcomes would come from images unless tabular data appears. The size is unclear (2000 on the card vs 4204 unique products in the SI description). Pharma HTE components may use internal identifiers. Checking many generated SMILES against drawn structures needs expert review."
}