Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

Science. 2023 Nov 10;382(6671):eabo7201. doi: 10.1126/science.abo7201. Epub 2023 Nov 10.

Abstract

We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncovalent, nonpeptidic inhibitor scaffold with lead-like properties that is differentiated from current main protease inhibitors. Our approach leveraged crowdsourcing, machine learning, exascale molecular simulations, and high-throughput structural biology and chemistry. We generated a detailed map of the structural plasticity of the SARS-CoV-2 main protease, extensive structure-activity relationships for multiple chemotypes, and a wealth of biochemical activity data. All compound designs (>18,000 designs), crystallographic data (>490 ligand-bound x-ray structures), assay data (>10,000 measurements), and synthesized molecules (>2400 compounds) for this campaign were shared rapidly and openly, creating a rich, open, and intellectual property-free knowledge base for future anticoronavirus drug discovery.

MeSH terms

  • COVID-19 Drug Treatment*
  • Coronavirus 3C Proteases* / antagonists & inhibitors
  • Coronavirus 3C Proteases* / chemistry
  • Coronavirus Protease Inhibitors* / chemical synthesis
  • Coronavirus Protease Inhibitors* / chemistry
  • Coronavirus Protease Inhibitors* / pharmacology
  • Crystallography, X-Ray
  • Drug Discovery*
  • Humans
  • Molecular Docking Simulation
  • SARS-CoV-2*
  • Structure-Activity Relationship

Substances

  • 3C-like proteinase, SARS-CoV-2
  • Coronavirus 3C Proteases
  • Coronavirus Protease Inhibitors