{

"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=132989431",

"ord_data_issue": null,

"title": "Enhancing High-Throughput Experimentation Liquid-Handling Capabilities via Strategic Hardware Development of the Mantis Liquid Handler",

"doi": "10.1021/acs.oprd.5c00216",

"journal": "OPRD",

"publication_date": "2025-09-09",

"authors": [

"Dung L. Golden",

"F. E. ROBERTS",

"David Del Valle",

"Joseph Wachutka",

"Victor W. Rosso",

"Stacey DiSomma",

"A.H. Furman",

"James L. Paulson",

"Jason M. Stevens",

"Michael J. Williams"

],

"article_open_access": {

"status": "closed",

"license": null

},

"dataset_size_estimate": 960,

"experiment_type": "HTE",

"ord_priority": "High",

"ord_difficulty": "Hard",

"source_data_kind": "si_pdf_tables",

"smiles_in_source": "no",

"needs_author_contact": false,

"data_locations": [

{

"url": "https://doi.org/10.1021/acs.oprd.5c00216",

"what": "Article landing page (OPRD)",

"license": "closed (OpenAlex); ACS TDM policy per Crossref"

},

{

"url": "https://acs.figshare.com/articles/journal_contribution/30090846",

"what": "SI PDF op5c00216_si_001.pdf (1.4 MB, 50 pages), downloaded and text-extracted. Reaction tables: S2 and S3 (KRED ketone reductions, Prozomix enzyme codes, Prd:IS), S7 and S8 (phenol O-alkylation, base × solvent × concentration, replicates, Prod AP and Prod/IS), S9 to S14 (amide couplings, activator × base × solvent, Prod/IS). Tables S1 and S4 to S6 are hardware or dispensing calibration, not reactions. S15 summarizes workflows.",

"license": "CC BY-NC 4.0 (figshare label)"

}

],

"notes": "Mantis liquid-handler HTE workflows (Bristol Myers Squibb), OPRD 2025, DOI 10.1021/acs.oprd.5c00216 (closed article). The ten 96-well plates (about 960 reactions) are tabulated in the SI PDF (op5c00216_si_001.pdf, ACS figshare) and extract cleanly with pdftotext -layout. They are Tables S2 and S3 (ketoreductase screens of 6,7-dihydrocyclopenta[b]pyridin-5-one and BMT-238442), S7 and S8 (phenol O-alkylation with hexyl mesylate), and S9 to S14 (amide couplings, including substrates c1 to c4). Tables S4 to S6 are solvent and reagent dispensing calibrations and are not reactions. Each plate uses its own reaction template, and substrate SMILES must be drawn from the scheme images. Outcomes are UPLC product/internal-standard ratios and area percent, not yields. Ketoreductases are identified only by vendor catalog codes.",

"verification_caveats": "Multiple templates in one dataset. Outcomes are Prod/IS ratios and area percent (use appropriate ORD measurement types, not YIELD). Enzymes have no structural identifiers (name or catalog code only). Replicate wells. Some substrates are internal BMS compounds drawn only in schemes."

}