Accelerating SARS-Cov-2 drug discovery with Free Energy Calculations and Bioisosteric Replacement Studies

Although the World Health Organization (WHO) has declared that Covid-19 no longer represents a global health emergency, the threat from the SARS-Cov-2 virus remains, and research continues into new anti-COVID therapeutics.

Much research interest centers around two viral cysteine proteases 3CLpro/Mpro and Plpro for their involvement in building new viral particles, and these proteins have been identified as potential targets for therapeutic agents.

Cresset Discovery scientists carried out a study to elucidate the binding affinity of compounds with known experimental activity to the Mpro protein. Using Free Energy calculations, and applying de novo design expertise to optimize bioisosteric replacement, we generated new designs predicted to be more active than the starting point.

Read the full case study and learn how Cresset Discovery’s expertise, knowledge and free energy methods represent a promising approach for accelerating the discovery of new drugs.