drug design的意思|示意

Drug design is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it.

Drug design commonly but not necessarily relies on computer modeling techniques. This type of modeling is often referred to as computer-aided drug design. Finally, drug design relies on the knowledge of the 3D structure of the biomolecular target.

Drug design is distinct from drug discovery. Drug discovery involves the identification of candidates, synthetic methods, and evaluation of their physiological properties. In contrast, drug design involves the application of selective pressures on a set of ligands to improve specificity and affinity for a particular target; in other words, drug design concerns the invention of molecules that have never previously existed.

Drug design is also sometimes referred to as rational drug design or structure-based drug design. This is because drug design is carried out on the basis of knowing the 3D structure of the biomolecular target, such as a protein and its binding site, as well as a ligand (small molecule) already known to bind. Knowledge of the 3D structure and binding site allows for the planning and design of new molecules, or for the design and optimization of existing molecules, that are expected to bind to the target.