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In Frontiers in microbiology

Coronavirus disease 2019 (COVID-19), a disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is currently spreading rapidly around the world. Since SARS-CoV-2 seriously threatens human life and health as well as the development of the world economy, it is very urgent to identify effective drugs against this virus. However, traditional methods to develop new drugs are costly and time-consuming, which makes drug repositioning a promising exploration direction for this purpose. In this study, we collected known antiviral drugs to form five virus-drug association datasets, and then explored drug repositioning for SARS-CoV-2 by Gaussian kernel similarity bilinear matrix factorization (VDA-GKSBMF). By the 5-fold cross-validation, we found that VDA-GKSBMF has an area under curve (AUC) value of 0.8851, 0.8594, 0.8807, 0.8824, and 0.8804, respectively, on the five datasets, which are higher than those of other state-of-art algorithms in four datasets. Based on known virus-drug association data, we used VDA-GKSBMF to prioritize the top-k candidate antiviral drugs that are most likely to be effective against SARS-CoV-2. We confirmed that the top-10 drugs can be molecularly docked with virus spikes protein/human ACE2 by AutoDock on five datasets. Among them, four antiviral drugs ribavirin, remdesivir, oseltamivir, and zidovudine have been under clinical trials or supported in recent literatures. The results suggest that VDA-GKSBMF is an effective algorithm for identifying potential antiviral drugs against SARS-CoV-2.

Wang Yibai, Xiang Ju, Liu Cuicui, Tang Min, Hou Rui, Bao Meihua, Tian Geng, He Jianjun, He Binsheng


SARS-CoV-2, bilinear matrix factorization, drug repositioning, machine learning, molecular docking