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Abstract

Molecular docking is a key computational technique in drug discovery for predicting ligand-receptor binding. Its accuracy relies
on algorithms, scoring functions, and preparation methods. This work summarizes applications in inhibitor design, antimicrobial
discovery, and drug repurposing. Optimized protein preparation and flexible docking enhance predictions. The evaluation of scoring
functions and advancements in virtual screening, including machine learning integration, are crucial for improving drug discovery
efficiency.