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

Autor:	Esteban-Medina M; Platform for Computational Medicine, Andalusian Public Foundation Progress and Health-FPS, Seville, Spain.; Computational Systems Medicine, Institute of Biomedicine of Seville (IBIS), Hospital Virgen del Rocío, Seville, Spain., de la Oliva Roque VM; Platform for Computational Medicine, Andalusian Public Foundation Progress and Health-FPS, Seville, Spain.; Computational Systems Medicine, Institute of Biomedicine of Seville (IBIS), Hospital Virgen del Rocío, Seville, Spain., Herráiz-Gil S; Centro de Investigación Biomédica en Red de Enfermedades Raras (CIBERER-ISCIII), U714, Madrid, Spain.; Departamento de Bioingeniería, Universidad Carlos III de Madrid (UC3M), Madrid, Spain.; Regenerative Medicine and Tissue Engineering Group, Instituto de Investigación Sanitaria-Fundación Jiménez Díaz University Hospital (IIS-FJD), Madrid, Spain.; Epithelial Biomedicine Division, Centro de Investigaciones Energéticas, Medioambientales y Tecnológicas (CIEMAT), Madrid, Spain., Peña-Chilet M; Platform of Big Data, AI and Biostatistics, Health Research Institute La Fe (IISLAFE), Valencia, Spain.; Platform for Computational Medicine, Andalusian Public Foundation Progress and Health-FPS, Seville, Spain., Dopazo J; Platform for Computational Medicine, Andalusian Public Foundation Progress and Health-FPS, Seville, Spain.; Computational Systems Medicine, Institute of Biomedicine of Seville (IBIS), Hospital Virgen del Rocío, Seville, Spain.; Centro de Investigación Biomédica en Red de Enfermedades Raras (CIBERER-ISCIII), U715, Seville, Spain.; FPS/ELIXIR-es, Hospital Virgen del Rocío, Seville, Spain., Loucera C; Platform for Computational Medicine, Andalusian Public Foundation Progress and Health-FPS, Seville, Spain.; Computational Systems Medicine, Institute of Biomedicine of Seville (IBIS), Hospital Virgen del Rocío, Seville, Spain.; Centro de Investigación Biomédica en Red de Enfermedades Raras (CIBERER-ISCIII), U715, Seville, Spain.
Jazyk:	angličtina
Zdroj:	Computational and structural biotechnology journal [Comput Struct Biotechnol J] 2024 Mar 01; Vol. 23, pp. 1129-1143. Date of Electronic Publication: 2024 Mar 01 (Print Publication: 2024).
DOI:	10.1016/j.csbj.2024.02.027
Abstrakt:	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. Competing Interests: The authors declare no conflicts of interest. (© 2024 The Author(s).)
Databáze:	MEDLINE
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