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Computational drug repurposing: approaches, evaluation of in silico resources and case studies.

作者信息

Tanoli Ziaurrehman, Fernández-Torras Adrià, Özcan Umut Onur, Kushnir Aleksandr, Nader Kristen Michelle, Gadiya Yojana, Fiorenza Laura, Ianevski Aleksandr, Vähä-Koskela Markus, Miihkinen Mitro, Seemab Umair, Leinonen Henri, Seashore-Ludlow Brinton, Tampere Marianna, Kalman Adelinn, Ballante Flavio, Benfenati Emilio, Saunders Gary, Potdar Swapnil, Gómez García Ismael, García-Serna Ricard, Talarico Carmine, Beccari Andrea Rosario, Schaal Wesley, Polo Andrea, Costantini Susan, Cabri Enrico, Jacobs Marc, Saarela Jani, Budillon Alfredo, Spjuth Ola, Östling Päivi, Xhaard Henri, Quintana Jordi, Mestres Jordi, Gribbon Philip, Ussi Anton E, Lo Donald C, de Kort Martin, Wennerberg Krister, Fratelli Maddalena, Carreras-Puigvert Jordi, Aittokallio Tero

机构信息

Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland.

iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland.

出版信息

Nat Rev Drug Discov. 2025 Mar 18. doi: 10.1038/s41573-025-01164-x.


DOI:10.1038/s41573-025-01164-x
PMID:40102635
Abstract

Repurposing of existing drugs for new indications has attracted substantial attention owing to its potential to accelerate drug development and reduce costs. Hundreds of computational resources such as databases and predictive platforms have been developed that can be applied for drug repurposing, making it challenging to select the right resource for a specific drug repurposing project. With the aim of helping to address this challenge, here we overview computational approaches to drug repurposing based on a comprehensive survey of available in silico resources using a purpose-built drug repurposing ontology that classifies the resources into hierarchical categories and provides application-specific information. We also present an expert evaluation of selected resources and three drug repurposing case studies implemented within the Horizon Europe REMEDi4ALL project to demonstrate the practical use of the resources. This comprehensive Review with expert evaluations and case studies provides guidelines and recommendations on the best use of various in silico resources for drug repurposing and establishes a basis for a sustainable and extendable drug repurposing web catalogue.

摘要

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