Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein-Ligand Scoring Functions with MD-Based Free Energy Calculations.

J Chem Inf Model · 2025 · PMC12344775 · PMID 40682535

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a significant trendno p-value reported

We observe a significant trend across the eight targets: the single-structure methods (both the conventional SFs and SQM2.20’) exhibit similar behavior.

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