Quantitative Structure-Activity Relationships, Molecular Docking and Molecular Dynamics Simulations Reveal Drug Repurposing Candidates As Potent SARS-CoV-2 Main Protease Inhibitors
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS（2022）
关键词
QSAR models,highthroughput virtual,screening,pKi prediction,SARS-CoV-2,molecular dynamics simulations
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