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  4. A method for the rational selection of drug repurposing candidates from multimodal knowledge harmonization
 
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2021
Journal Article
Title

A method for the rational selection of drug repurposing candidates from multimodal knowledge harmonization

Abstract
The SARS-CoV-2 pandemic has challenged researchers at a global scale. The scientific community's massive response has resulted in a flood of experiments, analyses, hypotheses, and publications, especially in the field of drug repurposing. However, many of the proposed therapeutic compounds obtained from SARS-CoV-2 specific assays are not in agreement and thus demonstrate the need for a singular source of COVID-19 related information from which a rational selection of drug repurposing candidates can be made. In this paper, we present the COVID-19 PHARMACOME, a comprehensive drug-target-mechanism graph generated from a compilation of 10 separate disease maps and sources of experimental data focused on SARS-CoV-2/COVID-19 pathophysiology. By applying our systematic approach, we were able to predict the synergistic effect of specific drug pairs, such as Remdesivir and Thioguanosine or Nelfinavir and Raloxifene, on SARS-CoV-2 infection. Experimental validation of our results demonstrate that our graph can be used to not only explore the involved mechanistic pathways, but also to identify novel combinations of drug repurposing candidates.
Author(s)
Schultz, Bruce  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Zaliani, Andrea  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Ebeling, Christian  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Reinshagen, Jeanette
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Bojkova, Denisa
Lage-Rupprecht, Vanessa
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Karki, Reagon  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Lukassen, Sören
Gadiya, Yojana  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Ravindra, Neal G.
Das, Sayoni
Baksi, Shounak
Domingo Fernández, Daniel  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Lentzen, Manuel
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Strivens, Mark
Raschka, Tamara  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Cinatl, Jindrich
DeLong, Lauren
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Gribbon, Philip  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Geisslinger, Gerd  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Ciesek, Sandra  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Dijk, Daniel van
Gardner, Steve
Tom Kodamullil, Alpha
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Fröhlich, Holger  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Peitsch, Manuel
Jacobs, Marc  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Hoeng, Julia
Eils, Roland
Claussen, Carsten  
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Hofmann-Apitius, Martin  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
Journal
Scientific Reports  
Open Access
DOI
10.1038/s41598-021-90296-2
Additional full text version
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Language
English
Fraunhofer-Institut für Translationale Medizin und Pharmakologie ITMP  
Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI  
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