Structure-based drug design (SBDD) is a rational discovery strategy that uses the three-dimensional structure of a biological target, most often a protein, to design or optimise ligands that bind its active or allosteric site and modulate its function. Knowledge of the target structure, obtained through X-ray crysta…
Structure-based drug design (SBDD) is a rational discovery strategy that uses the three-dimensional structure of a biological target, most often a protein, to design or optimise ligands that bind its active or allosteric site and modulate its function. Knowledge of the target structure, obtained through X-ray crystallography, nuclear magnetic resonance, cryo-electron microscopy, or homology modelling, allows medicinal chemists to predict how candidate molecules fit a binding pocket and to refine affinity, selectivity, and drug-like properties iteratively. SBDD complements ligand-based and computational approaches; reviews of in silico, in vitro, and in vivo drug design and of computer-aided design situate it within the wider workflow of modern discovery, where docking, scoring, and molecular simulation guide synthesis. Understanding intermolecular interactions at the atomic level, such as specific protein-protein recognition events, underpins the identification of tractable binding interfaces. Sub-areas include fragment-based design, virtual screening, lead optimisation, and the targeting of enzymes and receptors implicated in disease, including cytotoxic agents evaluated against cancer cells. By grounding molecular design in structural and biophysical evidence rather than empirical trial, SBDD aims to reduce attrition, improve potency and specificity, and produce candidate therapeutics with minimised off-target effects for further preclinical and clinical development.
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