Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

• Paper: A Miniaturized Chemical High Throughput Experimentation Plate to Enable Late-Stage Oxidation Screening and Scale-up
• Authors: Javier Izquierdo, Mary E. Bellizzi, Noah P. Tu et al.
• Published: ACS Med Chem Lett, 2025-06-02
• DOI: 10.1021/acsmedchemlett.5c00175
• ORD wishlist card: open on GitHub

The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.

Scope

Every reaction the paper reports with its data (the wishlist estimates about 96 reactions; HTE): inputs with amounts and roles, conditions, workups, outcomes and provenance, following the ord-curation Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.

Source data

Source: ACS Med Chem Lett 10.1021/acsmedchemlett.5c00175 (AbbVie). Miniaturised 96-well HTE plate for late-stage oxidation screening, followed by scale-up. The SI PDF has experimental methods but not the per-well reaction data. Results appear only in the article, which is publisher-licensed. A free-to-read copy is in PMC (PMC12169457) but is not openly licensed. A complete dataset probably needs per-well data from the authors. Open for curation only once the data are obtainable.

Known locations:

• https://doi.org/10.1021/acsmedchemlett.5c00175: Journal article (ACS Med Chem Lett) and SI PDF. The SI has methods only; results may be in article figures (license: ACS publisher license (Crossref lists ACS policy URLs); not open)
• https://europepmc.org/articles/PMC12169457: Free-to-read copy in PMC (Europe PMC: inPMC=Y, isOpenAccess=N, hasSuppl=Y). No open full-text XML available (license: Not openly licensed)

Pitfalls

Late-stage oxidations often give several regioisomeric or over-oxidised products; product identities may be characterised only for scale-up hits. Screening outcomes may be relative LC-MS conversions shown as a heatmap rather than yields.

Deliver

• dataset: the ORD Dataset, compressed (.binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.
• sources: a .zip with a README.md (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and validation.txt, the output of ORD's validator (ord-schema 0.8.3) on the dataset file.

Before you start

Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.