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Data-driven strategies for drug repurposing: insights, recommendations, and case studies
Open accessPreprint — published as 10.1093/bib/bbaf625 · Paper page
Abstract
Drug discovery is a complex, time-intensive, and costly process, often requiring more than a decade and substantial financial investment to bring a single therapeutic to market. Drug repurposing, the systematic identification of new indications for existing approved drugs, offers a cost-effective and expedited alternative to traditional pipelines, with the potential to address unmet clinical needs. In this study, we present a comparative analysis of drug–target interaction data from three extensively curated resources: ChEMBL, BindingDB, and GtoPdb, evaluating their release histories, curation methodologies, and coverage of approved and investigational compounds and targets. To facilitate therapeutic interpretation, we manually classified ChEMBL targets into 12 high-level biological families and mapped 817 clinically approved drug indications into 28 broader therapeutic groups. This structured framework enabled a systematic profiling of physicochemical properties among approved drugs across therapeutic categories. Our analyses revealed associations between physicochemical characteristics and therapeutic groups, providing practical guidance for indication-specific compound prioritization and refining the repurposing studies. We also examined cross-indication drug approvals to identify areas with high repurposing potential. Finally, we implemented a pathway-based computational pipeline to predict repositioning opportunities for FDA-approved drugs across ten major cancer types, demonstrating its adaptability to other disease contexts. Overall, this work consolidates drug-target data and computational repurposing into a data-driven framework that advances drug discovery and translational applications.
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Metadata
- Authors
- Savander, S., Curabaz, N. N., Abbasi, A. M., Khan, A., Saeed, K., & Tanoli, Z.
- Affiliations
- University of Helsinki (FI)
- Pakistan Institute of Engineering and Applied Sciences (PK)
- Corresponding author
- Tanoli, Ziaurrehman
- Venue
- Briefings in Bioinformatics
- Publisher
- openRxiv
- Published
- 2025-08-19
- Volume
- 26
- Issue
- 6
- ISSN
- 1467-5463 (ISSN-L)
- PMC
- PMC12641610
- OpenAlex
- W4416738354
- Cited by
- 10
- References
- 1
- Citations by year
- 2026: 10
- FWCI
- 5.17
- Type
- journal article
- Language
- en
- Open access
- gold
- doi.org
- Licence
- Locations
- Briefings in Bioinformatics (publishedVersion, cc-by)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, public-domain)
- Europe PMC (PubMed Central) (publishedVersion, cc-by)
- PubMed (publishedVersion)
- Työväentutkimus Vuosikirja (submittedVersion)
- Funders
- Helsingin Yliopisto
- Pakistan Institute of Engineering and Applied Sciences
- Academy of Finland (351507)
- King Abdullah International Medical Research Center
- Helsinki Institute of Life Science, Helsingin Yliopisto
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Bioinformatics and Genomic Networks
- Health Sciences › Medicine › Health Informatics › Biomedical Text Mining and Ontologies
- Keywords
- drug repurposing, ChEMBL, BindingDB, GtoPdb, data curation, physicochemical properties, therapeutic groups, compound prioritization, anticancer drug repurposing, FDA-approved drugs
- MeSH terms
- Humans, Computational Biology, Drug Discovery, Drug Repositioning
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