{
  "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=126569960",
  "ord_data_issue": null,
  "title": "Enabling synthesis in fragment-based drug discovery (FBDD): microscale high-throughput optimisation of the medicinal chemist's toolbox reactions",
  "doi": "10.1039/D3MD00495C",
  "journal": "RSC Med Chem",
  "publication_date": "2023-01-01",
  "authors": [
    "Chloe Townley",
    "Davide Branduardi",
    "Gianni Chessari",
    "Benjamin D. Cons",
    "Charlotte Griffiths-Jones",
    "Richard J. Hall",
    "Christopher N. Johnson",
    "Yuji Ochi",
    "Stuart Whibley",
    "Rachel Grainger"
  ],
  "article_open_access": {
    "status": "green",
    "license": null
  },
  "dataset_size_estimate": 800,
  "experiment_type": "HTE",
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "plate_images_or_heatmaps",
  "smiles_in_source": "unknown",
  "needs_author_contact": true,
  "data_locations": [
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/PMC10718589/",
      "what": "PMC full text of RSC Med. Chem. 2023 article; lists a single supplementary file MD-014-D3MD00495C-s001.pdf (4.4 MB)",
      "license": "RSC terms (PMC free-to-read copy; not in the PMC open-access subset; no CC license found)"
    },
    {
      "url": "https://pmc.ncbi.nlm.nih.gov/articles/instance/10718589/bin/MD-014-D3MD00495C-s001.pdf",
      "what": "ESI PDF: workflow, screening-kit designs, follow-up UHPLC-MS data and compiled historical reaction data",
      "license": "RSC terms"
    },
    {
      "url": "https://doi.org/10.1039/D3MD00495C",
      "what": "RSC publisher landing page and ESI",
      "license": "RSC terms"
    }
  ],
  "notes": "Paper: Townley et al., RSC Med. Chem. 2023, doi:10.1039/D3MD00495C (free to read in PMC, PMC10718589; RSC terms, not CC-licensed). It uses pre-made 96-well fractional-factorial screening kits for Suzuki-Miyaura (SMC), Buchwald-Hartwig (BHC) and SNAr reactions on fragment-like, heteroatom-rich substrates such as bromo-7-azaindole. The ORD board estimates about 800 reactions. Plates were analysed by MISER flow-injection single-ion monitoring and shown as heatmaps. Top hits were re-analysed by UHPLC-MS (LCAP) and scaled to 0.25 mmol with isolated yields. The single ESI PDF may hold the screen layouts and follow-up data. Check whether it gives per-well numeric values; if not, heatmap values require author-supplied data. Screen conditions (catalyst, ligand, base, solvent per well) come from the kit designs. MISER responses are relative ion counts, not yields.",
  "verification_caveats": "MISER heatmap responses are relative single-ion MS signals, not yields or conversions, so they must be encoded as the right measurement type (for example AREA or COUNTS) and not as yield. There are three reaction classes (SMC, BHC, SNAr), so templates differ across plates. The follow-up LCAP and isolated yields are a small subset. Historical ELN-derived comparison data in the ESI may be aggregate statistics rather than individual reactions."
}