Drug design, often referred to as rational drug
design or simply rational 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 bio moleculartarget with which they
interact and therefore will bind to it. Drug design frequently but not
necessarily relies on computer modeling techniques. This type of modeling is
sometimes referred to as computer-aided drug design. Finally, drug design that
relies on the knowledge of the three-dimensional structure of the bio molecular
target is known as structure-based drug design. In addition to small molecules,
biopharmaceuticals and especially therapeutic antibodies are an increasingly
important class of drugs and computational methods for improving the affinity,
selectivity, and stability of this protein-based therapeutics have also been
developed.
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