{
  "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=126843572",
  "ord_data_issue": null,
  "title": "Diversifying Amino Acids and Peptides via Deaminative Reductive Cross-Couplings Leveraging High-Throughput Experimentation",
  "doi": "10.1021/jacs.2c11451",
  "journal": "JACS",
  "publication_date": "2023-02-28",
  "authors": [
    "J. Cameron Twitty",
    "Yun Hong",
    "Bria Garcia",
    "Stephanie Tsang",
    "Jennie Liao",
    "Danielle M. Schultz",
    "Jennifer Hanisak",
    "Susan L. Zultanski",
    "Amélie Dion",
    "Dipannita Kalyani",
    "Mary P. Watson"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": "HTE",
  "ord_priority": "Low",
  "ord_difficulty": "Hard",
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10117303/",
      "what": "NIH author manuscript full text; HTE LCAP grids (numbers in boxes) in Schemes 3-8, optimization Table 1",
      "license": "NIH public-access author manuscript; no CC license stated (article copyright ACS)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/instance/10117303/bin/NIHMS1890068-supplement-Supporting_Information.pdf",
      "what": "Supporting Information PDF (Tables S1-S12 optimization/reproducibility data, procedures). Listed on the PMC page, but a direct fetch returned a bot-check page, so contents were not inspected",
      "license": "unknown (ACS SI deposited with author manuscript)"
    },
    {
      "url": "https://doi.org/10.1021/jacs.2c11451",
      "what": "Publisher version of record plus SI (ACS)",
      "license": "ACS standard terms (Crossref TDM policy links only)"
    },
    {
      "url": "https://doi.org/10.26434/chemrxiv-2022-k3j3f",
      "what": "ChemRxiv preprint (linked in Crossref as has-preprint); may carry SI. The site returned a Cloudflare challenge",
      "license": "unknown"
    }
  ],
  "notes": "Ni-catalyzed deaminative reductive cross-coupling of amino acid/peptide pyridinium salts with (hetero)aryl bromides, developed with HTE (96-well aluminum blocks, 10 umol scale, 80 C, 24 h, DMA). A free NIH author manuscript is on PMC (PMC10117303). The HTE outcomes are shown as LC area % (LCAP) numbers inside grid figures (Schemes 3-8). Screens cover ligand x reductant (TDAE, Mn, Zn) x additive (TBAI), then aryl bromide and pyridinium substrate scope under three condition sets (A: TDAE/bipy/TBAI; B: Mn/L1/TBAI; C: Zn/L1). The SI (Tables S1-S12) has further optimization and reproducibility data. A ChemRxiv preprint (10.26434/chemrxiv-2022-k3j3f) also exists. No machine-readable data file is known: substrate structures must be transcribed from drawn schemes and values read from figure images. The dataset must cite DOI 10.1021/jacs.2c11451.",
  "verification_caveats": "The outcomes are LCAP (UPLC area %), not calibrated yields. Record them as area-percent measurements, not yields. Isolated yields exist only for scale-up examples. The dataset spans several condition templates and three reductant systems. Heterogeneous reductants (Mn/Zn powders) were dosed inconsistently between plates, as the authors note. Some substrates are peptides or resin-bound peptides, which makes their SMILES large or awkward. The exact reaction count is unknown until the grids are read (likely a few hundred)."
}