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Benchmarking novel curation strategies for large publicly available water solubility compilations
Citation:
Lowe, C., N. Charest, C. Ramsland, T. Martin, A. Richard, AND A. Williams. Benchmarking novel curation strategies for large publicly available water solubility compilations. Fall ACS, Chicago, IL, August 21 - 25, 2022. https://doi.org/10.23645/epacomptox.20513922
Impact/Purpose:
N/A
Description:
One of the major advancements of the InChI standard is in growing interoperability of chemical structure information across open data resources. The capacity to correlate resources by structure, in addition to traditional nomenclature and numeric identifiers, broadens our understanding of the chemical space captured by those resources and the nature of the data they provide. This work characterizes the adoption of InChI identifiers in comparison with other structural and non-structural identifiers. We demonstrate the use of InChI in automated strategies to examine the relative availability, utility, and reliability of structural data in datasets of popular and regulatory significance, covering up to tens of thousands of chemicals, and discuss differences across resources and areas of chemical space. This abstract does not necessarily represent the views or policies of the U.S. Environmental Protection Agency.
URLs/Downloads:
DOI: Benchmarking novel curation strategies for large publicly available water solubility compilations
WS_CURATION_ACS_2022_FINAL.PDF (PDF, NA pp, 2034.964 KB, about PDF)