Drug design, sometimes 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 biomolecular target 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 often referred to as
computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular 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 these protein-based therapeutics have also been developed.