BioinformaticsbioRxivPreprint
Deep learning-based Drug discovery of Mac domain of SARS-CoV-2 (WT) Spike inhibitors: using experimental ACE2 Inhibition TR-FRET Assay Screening and Molecular Dynamic Simulations.
This study identifies two potential SARS-CoV-2 Spike inhibitors using virtual screening, TR-FRET assays, and molecular dynamics simulations, revealing a novel 'FILLY' pocket in macrodomains.
DOI 10.1101/2022.10.17.512637