Correction: Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based...

Area of Science:

• Biochemistry
• Computational Chemistry
• Drug Discovery

Context:

• The SARS-CoV-2 main protease (Mpro) is a critical target for antiviral drug development.
• Accurate characterization of ligand-binding affinity is essential for designing effective inhibitors.
• Previous studies have employed physics- and knowledge-based computational methods to assess these interactions.

Purpose:

• To correct and refine the characterization of ligand-binding affinity toward SARS-CoV-2 Mpro.
• To improve the accuracy of computational predictions for drug-target interactions.
• To provide a more reliable basis for the design of novel antiviral agents.

Summary:

• This work presents a correction to a previous study on SARS-CoV-2 Mpro ligand-binding affinity.
• The correction addresses the characterization using both physics-based (e.g., molecular dynamics) and knowledge-based (e.g., QSAR) computational approaches.
• The revised findings offer a more precise understanding of how potential drug molecules interact with the viral protease.

Impact:

• Enhanced accuracy in predicting drug efficacy against SARS-CoV-2.
• Improved computational strategies for future antiviral drug design.
• Contributes to the ongoing efforts to combat viral infectious diseases through rational drug development.