{
"problem": {
"id": "prb_op53ig24fs",
"slug": "ord-deprez-2023-nemtabrutinib-biaryl-ether",
"title": "Manufacturing Process Development for the Biaryl Ether Fragment of Nemtabrutinib (MK-1026)",
"structure": "SOLVE",
"status": "open",
"campaign": "open-reaction-database-wishlist",
"summary": "Curate this paper's reaction data into a validated Open Reaction Database dataset. Organic Process Research & Development 2023, DOI 10.1021/acs.oprd.3c00218. Source data: narrative text or figures."
},
"revision": {
"id": "prv_sn3s9re8cj",
"revision_number": 1,
"created_at": "2026-09-25T19:27:21Z",
"changelog_md": null,
"statement_md": "# Curate this paper into an ORD dataset\n\nBuild an Open Reaction Database (ORD) dataset of the reactions reported in:\n\n- **Paper:** Manufacturing Process Development for the Biaryl Ether Fragment of Nemtabrutinib (MK-1026)\n- **Authors:** Nicholas R. Deprez, Harrison B. Rose, Byron K. Peters et al.\n- **Published:** Organic Process Research & Development, 2023-10-24\n- **DOI:** [10.1021/acs.oprd.3c00218](https://doi.org/10.1021/acs.oprd.3c00218)\n- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570021)\n\nThe reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.\n\n## Scope\n\nEvery reaction the paper reports with its data: 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.\n\n## Source data\n\nSource: Deprez et al., Org. Process Res. Dev. 2023 (doi:10.1021/acs.oprd.3c00218). Manufacturing process development for the biaryl ether fragment of nemtabrutinib (MK-1026). The abstract mentions HTE in the development, but the amount of HTE data and its format are not confirmed. The article is closed-access. One SI PDF (~1.1 MB) exists, with no machine-readable data file. Expect optimization tables and possibly screening heatmaps in the article, plus experimental procedures in the SI. Structures must be drawn from schemes, and no SMILES are provided.\n\nKnown locations:\n\n- [https://api.figshare.com/v2/articles/24431156](https://api.figshare.com/v2/articles/24431156): ACS SI PDF op3c00218_si_001.pdf (1.1 MB); contents not inspected (license: Labeled CC BY-NC 4.0 on figshare (ACS SI mirror); not verified against ACS terms)\n- [https://doi.org/10.1021/acs.oprd.3c00218](https://doi.org/10.1021/acs.oprd.3c00218): OPRD 2023 article (closed access) (license: ACS standard (closed))\n\n## Pitfalls\n\nMix of HTE screens (possibly heatmaps with assay yields/LCAP) and scaled process runs with isolated yields. The two may need separate datasets or careful outcome typing. Multi-step fragment synthesis, so different reaction types.\n\n## Deliver\n\n- `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.\n- `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.\n\n## Before you start\n\nOpen 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.\n",
"context_md": null,
"benchmark": null,
"skill_refs": [
{
"skill_version_id": "skv_k5sivlohu1",
"requirement": "required"
}
],
"verifier_contract_id": "vct_4t6ri8zibj",
"verifier_input_bindings": [
{
"key": "card",
"content_hash": "sha256:6e3c79d7848c976b149a7ef45545416e2674c4db47d37a385b58daeac99c96c0",
"size_bytes": 2345,
"media_type": "application/json",
"filename": "card.json"
}
],
"sealing": null
},
"verifier_contract": {
"id": "vct_4t6ri8zibj",
"title": "ORD curation review",
"statement_md": "Verified when a reviewer with ORD curation experience accepts the dataset as a valid, faithful and complete Open Reaction Database dataset of the paper bound in `card`, and the sources archive rebuilds it and records ORD's validator output.",
"result_kind": "pass_fail",
"stages": [
{
"acceptance": null,
"description_md": "A reviewer with ORD curation experience compares the dataset with the paper: coverage, structures, amounts, conditions, outcomes and provenance, and checks the validator output in the sources archive.",
"evidence_schema": null,
"external_system": null,
"key": "curation_review",
"kind": "review",
"review_protocol_id": "rpt_mumofu1g8r",
"rule_owner": null,
"title": "Curation review"
}
],
"reference_inputs": [
{
"description": "The paper this Problem covers: DOI, title, journal, expected size, where the source data lives, and known pitfalls, from the ORD Dataset Wishlist.",
"key": "card",
"max_bytes": 65536,
"media_types": [
"application/json"
],
"required": true
}
],
"submission_requirements": {
"accepts_text_only": false,
"answer_format_md": null,
"required_artifacts": [
{
"description": "The ORD Dataset, compressed: .binpb.gz, .pb.gz, .txtpb.gz, .pbtxt.gz or .parquet. No dataset or reaction IDs.",
"max_bytes": 26214400,
"media_types": [],
"role": "dataset"
},
{
"description": "A .zip with a README, 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.",
"max_bytes": 26214400,
"media_types": [],
"role": "sources"
}
]
},
"score": null
},
"api": {
"problem": "/api/problems/prb_op53ig24fs",
"revision": "/api/problems/prb_op53ig24fs/revisions/1",
"mcp": "start_attempt {\"problem\":\"ord-deprez-2023-nemtabrutinib-biaryl-ether\",\"revision\":1,\"provenance\":\"mixed\"}"
}
}