{
  "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=126810220",
  "ord_data_issue": null,
  "title": "Generality-driven optimization of enantio- and regioselective catalysis by high-throughput experimentation and machine learning",
  "doi": "10.26434/chemrxiv-2025-n3gff",
  "journal": "ChemRiv",
  "publication_date": "2025-04-23",
  "authors": [
    "Terim Seo",
    "Donghun Kim",
    "Shinwon Ham",
    "You Kyoung Chung",
    "Inho Jeong",
    "Joonsuk Huh",
    "Hyunwoo Kim",
    "Do Hyun Ryu"
  ],
  "article_open_access": {
    "status": "green",
    "license": "cc-by-nc-nd"
  },
  "dataset_size_estimate": 500,
  "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/10.26434/chemrxiv-2025-n3gff",
      "what": "ChemRxiv preprint and SI (Tables S2-S4 as plate images); the ChemRxiv API was blocked by a Cloudflare challenge",
      "license": "CC BY-NC-ND 4.0 (Crossref, preprint)"
    },
    {
      "url": "https://doi.org/10.1002/anie.202519425",
      "what": "Published version: Angew. Chem. Int. Ed. 2025, 65(1), 'Generality-Driven Optimization of Enantio- and Regioselective Mono-Reduction of 1,2-Dicarbonyls by HTE and Machine Learning' (found via Crossref; page not fetched)",
      "license": "Wiley terms and conditions (Crossref VOR)"
    }
  ],
  "notes": "HTE and machine learning for enantio- and regioselective mono-reduction of 1,2-dicarbonyls, about 500 reactions. The ORD card cites the ChemRxiv preprint (10.26434/chemrxiv-2025-n3gff, CC BY-NC-ND 4.0), where the data is in SI Tables S2-S4 as plate images. Values would need image extraction, and compound SMILES must be generated from structures. A peer-reviewed version has been published in Angew. Chem. Int. Ed. (10.1002/anie.202519425); check whether its SI provides the data in a more usable form. The dataset should cite the published DOI (and the preprint). Obtaining numeric data (e.g. ee/regioselectivity/conversion tables) from the authors would substantially reduce extraction error.",
  "verification_caveats": "Outcomes include enantioselectivity (ee) and regioselectivity, which need stereo-aware product SMILES. Values read from plate images carry transcription uncertainty. Preprint and published SI may disagree."
}