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Related Experiment Video

Updated: May 21, 2026

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
05:35

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome

Published on: September 20, 2022

Automatically detecting workflows in PubChem.

Bradley T Calhoun1, Michael R Browning, Brian R Chen

  • 1Washington University School of Medicine, 660 S. Euclid, St Louis, MO 63108, USA.

Journal of Biomolecular Screening
|June 14, 2012
PubMed
Summary
This summary is machine-generated.

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We developed a method to automatically infer workflow graphs from small-molecule screening data, organizing complex biological and chemical information. This approach enhances data interpretation and visualization for screening projects.

Area of Science:

  • Cheminformatics
  • Bioinformatics
  • Data Science

Background:

  • Public databases contain vast, but unorganized, small-molecule screening data.
  • Interpreting this data is challenging due to the lack of structure in screening databases.

Purpose of the Study:

  • To develop a method for inferring workflow graphs from screening data.
  • To organize and visualize data within small-molecule screening projects.

Main Methods:

  • An algorithm was designed based on four heuristics to extract workflow graphs from screening data.
  • The inferred workflows were evaluated against project documentation where available.

Main Results:

  • The algorithm accurately organized most screening project data by inferring workflow graphs.

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Last Updated: May 21, 2026

An Integrated Workflow of Identification and Quantification on FDR Control-Based Untargeted Metabolome
05:35

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Published on: September 20, 2022

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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

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  • Discrepancies were mainly observed in projects involving structure-activity relationship-based molecule selection, which the algorithm does not yet handle.
  • The inferred workflows provide a robust method for visualizing screening projects.

    • Conclusions:

    • The proposed method effectively organizes and visualizes data from small-molecule screening projects.
    • This approach is suitable for building workflow-oriented interfaces for large databases like PubChem.
    • The algorithm is implemented in Python and a database of workflows is publicly available.