{
  "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=126836993",
  "ord_data_issue": null,
  "title": "Factors to Consider for Synthesis in 1536-Well Plates─An Amide Coupling Case Study for PROTAC Synthesis",
  "doi": "10.1021/acs.joc.4c02456",
  "journal": "JOC",
  "publication_date": "2025-02-02",
  "authors": [
    "Rebecca Stevens",
    "Harry E. P. Palmer",
    "Afjal H. Miah",
    "Glenn A. Burley"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": 1100,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Normal",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/Factors_to_Consider_for_Synthesis_in_1536-Well_Plates_An_Amide_Coupling_Case_Study_for_PROTAC_Synthesis/28331909",
      "what": "ACS SI mirror: jo4c02456_si_001.pdf (2.15 MB). Text-extractable Tables S1-S9 (product peak area by LCMS via PyParse, conversion, batch-scale yields) plus experimental procedures",
      "license": "CC BY-NC 4.0 (figshare record)"
    },
    {
      "url": "https://doi.org/10.1021/acs.joc.4c02456",
      "what": "Article (J. Org. Chem. 2025)",
      "license": "CC-BY 4.0 (Crossref VOR license; article only)"
    }
  ],
  "notes": "Amide couplings for PROTAC synthesis in 1536-well plates, including reproducibility data. The data is in SI Tables S1-S9 of the SI PDF (ACS, mirrored on figshare, CC BY-NC 4.0; the article itself is CC-BY 4.0). Values are LCMS product peak-area %, calculated with the PyParse software, plus conversion (product/(product + amine)). Batch-scale comparisons (310-fold scale-up) include isolated yields after HPLC purification. Each table supports a specific paper figure (Figures 2A/2B, 3, 4A/4B, 5A, 6A/6B, Table 1). Some tables are processed data and others unprocessed (e.g. S2 vs S3); decide which to record and avoid double counting. The tables are text-extractable but the page layout interleaves table columns with captions, so extract carefully and cross-check against figure values. No SMILES are provided. The number of unique chemicals is small but they are large PROTAC fragments; structures must come from the paper and SI schemes and names. Cite DOI 10.1021/acs.joc.4c02456.",
  "verification_caveats": "Outcomes are LCMS area %/conversion rather than isolated yields (except batch-scale runs). Processed and unprocessed duplicates of the same experiments exist. Repeated wells for reproducibility must be modeled as separate reactions or replicates. Salt form (free amine vs TFA salt) and solvent variables must be captured."
}