Matched pairs demonstrate robustness against inter-assay variability.

ABSTRACT: Machine learning models for chemistry require large datasets, often compiled by combining data from multiple assays. However, combining data without careful curation can introduce significant noise. While absolute values from different assays are rarely comparable, trends or differences between compounds are often assumed to be consistent. This study evaluates that assumption by analyzing potency differences between matched compound pairs across assays and assessing the impact of assay metadata curation on error reduction. We find that potency differences between matched pairs exhibit less variability than individual compound measurements, suggesting systematic assay differences may partially cancel out in paired data. Metadata curation further improves inter-assay agreement, albeit at the

SUBMITTER: Nelen J 

PROVIDER: S-EPMC11748845 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature