Journal of Medicinal Chemistry

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Structure Based Drug Design

SBDD utilizes the 3D structure of the biological target, usually obtained through X-ray crystallography or NMR, to design potent and selective drug molecules. Molecular docking, dynamics simulation, and virtual screening are key tools. SBDD allows precise interactions between the drug and target to be visualized and optimized. This method reduces trial-and-error in drug development. It is especially valuable for designing inhibitors or enzyme-targeted drugs.