Computation to Fight SARS-CoV-2 (COVID-19).

Structural Modeling, Vaccines, and Antiviral Drug Discovery The second section is dedicated to the development and applications of computer-aided procedures for antiviral drug discovery, vaccine candidate selection, and understanding the behavior of the virus, simulating the dynamics of drug targets. In April 2020, during the last pandemic health emergency, we launched a Special Issue hosted by Computation - section Computational Biology, entitled "Computation to Fight SARS-CoV-2 (COVID-19)". In the field of antiviral drug discovery, Brogi and collaborators published two papers within the Special Issue considering two different SARS-CoV-2 drug targets, the RNA-dependent RNA polymerase (RdRp) and the main protease (Mpro or 3CLpro). The findings of this study provide crucial information for anti-COVID-19 drug discovery efforts, identify the primary binding sites for the most significant SARS-CoV-2 proteins, and present a crucial path for the development of novel antivirals [[25]]. [Extracted from the article]