Exploring NCATS in-house biomedical data for evidence-based drug repurposing

Area of Science:

• Biomedical Informatics
• Drug Discovery
• Translational Science

Background:

• Drug repurposing identifies new uses for existing drugs beyond their original indications.
• Traditionally serendipitous, drug repurposing now benefits from data-driven approaches due to increased biomedical data availability.
• The National Center for Advancing Translational Sciences (NCATS) develops public data resources to foster innovation.

Purpose of the Study:

• To demonstrate the utility of NCATS's Toxicology in the 21st Century (Tox21) and Biomedical Data Translator programs for drug repurposing.
• To integrate complementary datasets for a systematic, data-driven drug candidate identification process.

Main Methods:

• Utilized bioassay screening data from the Tox21 program for chemical clustering.
• Enriched chemical clusters with scientific evidence extracted from the Biomedical Data Translator.
• Applied integrated data to identify potential drug repurposing candidates.

Main Results:

• Generated 129 distinct chemical clusters.
• Identified three promising chemical clusters for further investigation as drug repurposing candidates.
• Detailed case studies illustrate the drug repurposing identification process.

Conclusions:

• The integrated approach using Tox21 and Translator data effectively supports systematic drug repurposing.
• This data-driven strategy enhances the efficiency and scope of identifying novel therapeutic applications for existing compounds.
• The methodology provides a scalable framework for discovering new uses of drugs.