Identification and Ranking of Binding Sites from Structural Ensembles: Application to SARS-CoV-2.

ABSTRACT: Target identification and evaluation is a critical step in the drug discovery process. Although time-intensive and complex, the challenge becomes even more acute in the realm of infectious disease, where the rapid emergence of new viruses, the swift mutation of existing targets, and partial effectiveness of approved antivirals can lead to outbreaks of significant public health concern. The COVID-19 pandemic, caused by the SARS-CoV-2 virus, serves as a prime example of this, where despite the allocation of substantial resources, Paxlovid is currently the only effective treatment. In that case, significant effort pre-pandemic had been expended to evaluate the biological target for the closely related SARS-CoV. In this work, we utilize the computational hot spot mapping method, FTMove, to rap

SUBMITTER: Lazou M 

PROVIDER: S-EPMC11599001 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature