Article

Pharmacokinetic-Pharmacodynamic Trade-offs in SARS-CoV-2 Main Protease Inhibitors Unveiled through Machine Learning and Molecular Dynamics Simulations

2025-05-15

Abstract excerpt

The SARS-CoV-2 main protease (M pro ) is a validated therapeutic target for inhibiting viral replication. Despite the screening of over 55,000 compounds, few candidates have advanced clinically, underscoring the difficulty in optimizing both target affinity and drug-like properties. Thus, developing effective M pro inhibitors requires balancing high-affinity binding with favorable pharmacokinetic (PK) properties...

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Literature Corpus work: 047ff4b2-5007-5c13-964e-138232581fe6
DOI: 10.1101/2025.05.14.654028

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