We at Chemspace want to contribute to the world’s fight against COVID-19 as much as we can. That is why we have selected 2 compound sets from our in-stock and make-on-demand parts of the database, both based on compounds that are experimentally or virtually active against SARS-CoV/SARS-CoV-2 proteases.
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In the recent paper, a group of researchers from University of Basel published their results of ultra-large virtual screening of 687 Million Compounds against SARS-CoV-2 protease. They selected 11 drug-like hits with improved binding free energy to the target protease. We are ready to deliver 8 of 11 compounds and their nearest analogs for wet screening – please see the Part 1 Fight COVID2 set.
The Part 2 Fight COVID2 set consists of in-stock screening compounds similar or possessing the same Murcko scaffold as the experimentally active compounds for inhibition of SARS-CoV protease. The reference compounds were selected from PubChem and ChEMBL databases.
To make the Part 3 Fight COVID2 set, we performed a high-accuracy Structure-Based Large Scale Docking calculation against the SARS-CoV-2 main protease at high resolution (reference structure PDB ID: 5RF7). The docking model was built with the constraints (both hydrogen bonding and hydrophobic) elucidated in the XChem fragment screen study carried out at the UK's national synchrotron science facility (Diamond Light Source). The resulting library contains over 5k ready-to-ship in-stock compounds that are potentially active against CoV-2 Mpro.