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SARS-CoV-2 main protease. Crowdsourcing, peptidomimetics and fragments

Molecular Design

I’ve been looking at the published inhibitors shown below in Chart 1 (which exhibit antiviral activity and have been subjected to pharmacokinetic and toxicological evaluation) and have written some notes on mapping the structure-activity relationship for compounds like these.

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SARS-CoV-2 Protease Inhibitors: An Attractive Approach for Treating COVID-19

PerkinElmer

2 In the present study, the researchers report that PF-07321332 demonstrated potent inhibition in FRET M pro assays representing M pro from all coronavirus types known to infect humans. The second virtual screen focused on optimization of a hit from a previous crystallographic fragment screen.