Build an Open Reaction Database (ORD) dataset of the reactions reported in:
The reference input card holds these facts, the source-data locations and the notes below in machine-readable form.
Every reaction the paper reports with its data (the wishlist estimates about 800 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.
Paper: Townley et al., RSC Med. Chem. 2023, doi:10.1039/D3MD00495C (free to read in PMC, PMC10718589; RSC terms, not CC-licensed). It uses pre-made 96-well fractional-factorial screening kits for Suzuki-Miyaura (SMC), Buchwald-Hartwig (BHC) and SNAr reactions on fragment-like, heteroatom-rich substrates such as bromo-7-azaindole. The ORD board estimates about 800 reactions. Plates were analysed by MISER flow-injection single-ion monitoring and shown as heatmaps. Top hits were re-analysed by UHPLC-MS (LCAP) and scaled to 0.25 mmol with isolated yields. The single ESI PDF may hold the screen layouts and follow-up data. Check whether it gives per-well numeric values; if not, heatmap values require author-supplied data. Screen conditions (catalyst, ligand, base, solvent per well) come from the kit designs. MISER responses are relative ion counts, not yields.
Known locations:
MISER heatmap responses are relative single-ion MS signals, not yields or conversions, so they must be encoded as the right measurement type (for example AREA or COUNTS) and not as yield. There are three reaction classes (SMC, BHC, SNAr), so templates differ across plates. The follow-up LCAP and isolated yields are a small subset. Historical ELN-derived comparison data in the ESI may be aggregate statistics rather than individual reactions.
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.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.