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Updated: Oct 27, 2025

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Knowledge Graph-Based Approaches to Drug Repurposing for COVID-19.

Jacob Al-Saleem1, Roger Granet1, Srinivasan Ramakrishnan1

  • 1CAS, A division of the American Chemical Society, Columbus, Ohio 43202, United States.

Journal of Chemical Information and Modeling
|July 23, 2021
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Summary
This summary is machine-generated.

Researchers identified 1350 potential COVID-19 drugs by building a biomedical knowledge graph. A ranking algorithm prioritized molecules, revealing 11 drugs in clinical trials and new candidates for further investigation.

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Area of Science:

  • Biomedical Informatics
  • Drug Discovery
  • Computational Biology

Background:

  • The COVID-19 pandemic necessitated rapid identification of effective therapeutics.
  • Drug repurposing offers a time-efficient strategy for developing new treatments.
  • Existing drugs for other conditions may hold potential against SARS-CoV-2.

Purpose of the Study:

  • To identify and prioritize small molecules for COVID-19 drug repurposing.
  • To leverage a comprehensive biomedical knowledge graph for drug discovery.
  • To accelerate the search for novel therapeutic agents against COVID-19.

Main Methods:

  • Construction of the CAS Biomedical Knowledge Graph.
  • Identification of 1350 small molecules targeting host proteins and COVID-19 processes.
  • Development of a computer algorithm for drug-ranking and prioritization.
  • Analysis of top-ranked molecules based on molecular functions.

Main Results:

  • 1350 potentially repurposable small molecules were identified.
  • A drug-ranking algorithm prioritized these molecules.
  • The top 50 molecules included 11 drugs already in clinical trials for COVID-19.
  • New drug candidates with potential for clinical investigation were identified.

Conclusions:

  • The CAS Biomedical Knowledge Graph effectively supports drug repurposing for COVID-19.
  • Computational methods can accelerate the identification of promising therapeutic candidates.
  • This approach can streamline drug discovery for COVID-19 and other diseases.