# Curate this paper into an ORD dataset

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

- **Paper:** Microscale High-Throughput Experimentation as an Enabling Technology in Drug Discovery: Application in the Discovery of (Piperidinyl)pyridinyl-1H-benzimidazole Diacylglycerol Acyltransferase 1 Inhibitors
- **Authors:** Tim Cernak, Nathan J. Gesmundo, Kevin D. Dykstra et al.
- **Published:** J Med Chem, 2017-03-02
- **DOI:** [10.1021/acs.jmedchem.6b01543](https://doi.org/10.1021/acs.jmedchem.6b01543)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570082)

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: 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

Microscale (about 1 mg, glass microvial) high-throughput experimentation used to solve a difficult SNAr step during discovery of (piperidinyl)pyridinyl-1H-benzimidazole DGAT1 inhibitors, from Cernak et al., J. Med. Chem. 2017 (doi:10.1021/acs.jmedchem.6b01543). The screening data is expected in the article figures and ACS Supporting Information; its format (numeric tables vs heat maps) has not been confirmed, and the number of reactions is not recorded. The 'green' open-access copy listed by OpenAlex is a BindingDB affinity record, not a copy of the paper or its reaction data. Check the SI before starting. The ORD Dataset must cite the paper DOI.

Known locations:

- [https://doi.org/10.1021/acs.jmedchem.6b01543](https://doi.org/10.1021/acs.jmedchem.6b01543): J. Med. Chem. 2017 article and SI (ACS site returned a bot challenge) (license: ACS, closed access)
- [https://www.bindingdb.org/entry/50000929](https://www.bindingdb.org/entry/50000929): BindingDB entry (DGAT1 binding affinities, CC BY 3.0 US). This is the OpenAlex 'green OA' location; it is not reaction data (license: CC-BY-3.0-US (BindingDB))

## Pitfalls

Data format and size unverified. HTE results from this era are often shown as LC-area heat maps, which may give only relative or qualitative outcomes. Library-synthesis products may lack reported 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.