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The Computational Revolution in Target Identification Computational methods have revolutionized drug target identification by enabling faster, more cost-effective, and precise predictions of protein-ligand interactions compared to traditional experimental approaches.^8^ This process, known as drug target identification, not only elucidates the molecular mechanisms of diseases but also provides the foundational knowledge for developing novel therapeutics.^4^ Structure-Based Methods: Reverse Docking Structure-based drug design (SBDD) leverages the 3D structure of a protein target to design ligands that bind specifically to it.^8^ Molecular docking simulates the "lock-and-key" mechanism of molecular recognition by predicting the binding pose of a ligand within a protein's active site