{
  "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=135529718",
  "ord_data_issue": null,
  "title": "Precipitation-first Synthesis and Deep Profiling of a 1,200-Member Acrylamide Library for Covalent Drug Discovery",
  "doi": "10.1039/D5GC04440E",
  "journal": "Green Chemistry",
  "publication_date": "2025-10-23",
  "authors": [
    "Pravin Sahebrao Patil",
    "Emis Ingenito",
    "Riccardo Fusco",
    "Imma Capriello",
    "Zhirui Guan",
    "Anuja Bhalkikar",
    "John G. Gibbons",
    "Tomas Korba",
    "Stanislav Bashkyrtsev",
    "Olga V. Tkachenko",
    "Alexander S. S. Dömling"
  ],
  "article_open_access": {
    "status": "hybrid",
    "license": "cc-by"
  },
  "dataset_size_estimate": 1235,
  "experiment_type": "HTE",
  "ord_priority": "High",
  "ord_difficulty": "Normal",
  "source_data_kind": "open_repository_machine_readable",
  "smiles_in_source": "yes",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://zenodo.org/records/15496516",
      "what": "Zenodo v1.0 'Supporting Information and Raw File' record. Supporting_Scripts.zip (19.9 MB) holds Data_Analysis/Sources/*.csv (Patil_Plates.csv, Black_Red.csv, EchoMS_Plate1-4 pos/neg, UPLC_Plate1.csv), derived CSVs (FULL_DF_RGD.csv, EXP_DF.csv) and a README. Raw_AEMS.zip is 8.5 GB, Raw_UPLC.zip 2.4 GB and NMR_Data.zip 404 MB. The concept DOI 10.5281/zenodo.15496515 resolves to this record.",
      "license": "CC-BY-4.0"
    },
    {
      "url": "https://doi.org/10.1039/D5GC04440E",
      "what": "Green Chemistry article and ESI (general procedure, characterisation)",
      "license": "CC BY 3.0 (Crossref, version of record)"
    }
  ],
  "notes": "Source: Green Chem. 2025, DOI 10.1039/D5GC04440E (precipitation-first synthesis of an approximately 1,200-member acrylamide library). The data is on Zenodo (https://zenodo.org/records/15496516, CC-BY-4.0). Use Supporting_Scripts.zip (about 20 MB). Its README describes the input files: Patil_Plates.csv and Black_Red.csv (compounds with category labels), EchoMS_Plate*.csv (acoustic-ejection MS, positive and negative mode) and UPLC_Plate1.csv, plus derived tables such as FULL_DF_RGD.csv and EXP_DF.csv. The files include SMILES. The raw AEMS, UPLC and NMR archives are multi-GB; reference them by DOI rather than embedding them. ORD curators note it is not obvious which files hold the final per-reaction outcomes. Document the choice in the dataset description and have the reviewer confirm it. Take reaction conditions from the article's general procedure and cite the paper DOI.",
  "verification_caveats": "The outcomes are qualitative: category labels (Black, Red or Green) and MS or UV presence-or-absence detection, not isolated yields. Several overlapping CSVs exist (source vs derived), so the reviewer must check that each reaction maps to one well and one set of outcomes. Conditions come from a general procedure in the paper, not per-row data. Raw analytical files are too large to attach."
}