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

: Schultz, B.; Zaliani, A.; Ebeling, C.; Reinshagen, J.; Bojkova, D.; Lage-Rupprecht, V.; Karki, R.; Lukassen, S.; Gadiya, Y.; Ravindra, N.G.; Das, S.; Baksi, S.; Domingo-Fernandez, D.; Lentzen, M.; Strivens, M.; Raschka, T.; Cinatl, J.; DeLong, L.N.; Gribbon, P.; Geisslinger, G.; Ciesek, S.; Dijk, D. van; Gardner, S.; Kodamullil, A.T.; Fröhlich, H.; Peitsch, M.; Jacobs, M.; Hoeng, J.; Eils, R.; Claussen, C.; Hofmann-Apitius, M.

Fulltext ()

Scientific Reports 11 (2021), Art. 11049, 10 pp.
ISSN: 2045-2322
Journal Article, Electronic Publication
Fraunhofer SCAI ()
Fraunhofer ITMP ()

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.