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Free Energy Calculations of Xchem Fragments Targeting the SARS Cov-2 Main Protease

posted Jul 22, 2020, 3:45 PM by Rajat Kumar Pal   [ updated Jul 27, 2020, 6:23 AM ]

We have obtained computational binding free energy estimates of a series of molecular fragments found to bind the main protease enzyme of the SARS Coronavirus-2. The fragments have been discovered by crystallographic screening as part of the COVID19-Moonshot project ( The community is now designing and testing potential viral inhibitors based on these fragments.

The crystallographic screen did not provide the binding affinities of the fragments. Yet these could be valuable to prioritize designs which include the highest affinity fragments. Indeed we predict here that the fragments display a wide range of affinities. This data is provided in the hope that it is useful in the discovery of SARS Cov-2 inhibitors. 

A brief initial report on this study is available for download.

Rajat Kumar Pal,
Jul 27, 2020, 6:23 AM