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Molecular docking has fundamentally shifted the paradigm of drug discovery, moving it from labor-intensive "wet lab" trial-and-error to a sophisticated, predictive computational science. At the heart of this transformation is AutoDock Vina , an open-source program that has become the gold standard for predicting how small molecules interact with biological targets. Since its initial release in 2010 by Dr. Oleg Trott and the Molecular Graphics Lab at The Scripps Research Institute, Vina has balanced three critical pillars: speed, accuracy, and ease of use. Technical Foundations: Scoring and Optimization
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