Automated evaluation of consistency within the PubChem Compound database.
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ABSTRACT:
SUBMITTER: Dashti H
PROVIDER: S-EPMC6380220 | biostudies-other | 2019 Feb
REPOSITORIES: biostudies-other
Publications
Automated evaluation of consistency within the PubChem Compound database.
Dashti Hesam H Wedell Jonathan R JR Westler William M WM Markley John L JL Eghbalnia Hamid R HR
Scientific data 20190219
Identification of discrepant data in aggregated databases is a key step in data curation and remediation. We have applied the ALATIS approach, which is based on the international chemical shift identifier (InChI) model, to the full PubChem Compound database to generate unique and reproducible compound and atom identifiers for all entries for which three-dimensional structures were available. This exercise also served to identify entries with discrepancies between structures and chemical formulas ...[more]
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