Summary of the technology
The offer SARS-CoV-2 Helicase (NSP13) Targeted Library, which contain 1170 compounds with predicted activity against this vital protein. The overall procedure included accurate flexible docking of Drug-like Green Collection into helicase active site.
Description of the technology
We offer a target library of SARS-CoV-2 Helicase (NSP13), which contains 1170 compounds with predicted activity on helicase SARS-CoV-2 (non-structural protein 13, NSP13), which is important for coronavirus replication. It separates double-stranded RNA (dsRNA). The identification of small molecules for which the replication apparatus is a target has shown the highest potential for the detection of antiviral drugs.
The library was developed based on virtual screening receptors using a homologous model of SARS-CoV-2 NSP13. Final selection of compounds was performed based on key structural determinants of the enzymatic active site for ligand binding, scoring, and intermolecular hydrogen bonds with key amino acid residues of the active site.
Covid-19 Innovation Challenges by Innoget