“The Art of Molecular Docking: Optimizing Drug Interactions”
<p>Molecular docking is a computational method used in structure-based drug design (SBDD) to investigate the interactions between small molecules (ligands) and a target protein. It explores how the ligand binds to the protein’s active site and predicts the optimal conformation, position, and orientation of the ligand within the binding site. This process aids in understanding the <strong>druggability</strong> (<em>Druggability refers to the ability of a target molecule, typically a protein or nucleic acid, to be modulated by a drug compound to produce a desired therapeutic effect</em>) and specificity of compounds against a particular target, guiding further lead optimization processes in drug discovery.</p>
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