May 11, 2020
Insilico Medicine continues publishing its results on generating novel potential chemotypes targeting SARS-CoV-2 main protease (Mpro), one of the most important SARS-CoV-2 protein targets. In our previous work we used the first Mpro crystal structure to become available, 6LU7. On February 4, 2020 Insilico Medicine released the first potential novel protease inhibitors designed using a de novo , AI-driven generative chemistry approach. Nearly 100 X-ray structures of Mpro co-crystallized both with covalent and non-covalent ligands have been published since then. Here we utilize the recently published 6W63 crystal structure of Mpro complexed with a non-covalent inhibitor and combined two approaches used in our previous study: ligand-based and crystal structure–based. We published 10 representative structures for potential development in SDF format along with 3D representation in PDB format and welcome medicinal chemists for broad discussion and generated output analysis. The preprint is available in the COVID-19 section on the ResearchGate preprint server
. Selected ligand-protein complexes were additionally assessed during a VR session kindly carried out by the Nanome team
and you can watch it below.