Interaction analysis of ~400 MPro structures using PLIPify

Have a look at our PLIPify work (WIP)! PLIPify provides a wrapper around PLIP, which allows to digest multiple structures at once, performs the mapping of the individual profiles to fingerprints and reports protein-ligand interaction frequencies.

It has recently been applied to detect the main interaction within a set of roughly 400 MPro complex structures (large crystal-based fragment screen by Diamond Light Source) in the broader scope of the COVID Moonshot initiative.

Check out the results in the latest COVID Moonshot preprint: “Open Science Discovery of Oral Non-Covalent SARS-CoV-2 Main Protease Inhibitor Therapeutics” (DOI: 10.1101/2020.10.29.339317v2).