drexml: A command line tool and Python package for drug repurposing.

Titledrexml: A command line tool and Python package for drug repurposing.
Publication TypeJournal Article
Year of Publication2024
AuthorsEsteban-Medina, M, Roque, VManuel de, Herráiz-Gil, S, Peña-Chilet, M, Dopazo, J, Loucera, C
JournalComput Struct Biotechnol J
Date Published2024 Dec

We introduce drexml, a command line tool and Python package for rational data-driven drug repurposing. The package employs machine learning and mechanistic signal transduction modeling to identify drug targets capable of regulating a particular disease. In addition, it employs explainability tools to contextualize potential drug targets within the functional landscape of the disease. The methodology is validated in Fanconi Anemia and Familial Melanoma, two distinct rare diseases where there is a pressing need for solutions. In the Fanconi Anemia case, the model successfully predicts previously validated repurposed drugs, while in the Familial Melanoma case, it identifies a promising set of drugs for further investigation.

Alternate JournalComput Struct Biotechnol J
PubMed ID38510973
PubMed Central IDPMC10950807