Major goal of drug discovery is the identification of a New Chemical Entity (NCE) with a particular biological activity and the determination of the profiles of the NCEs' other activities, e.g. cardiovascular, CNS, GI, etc.

Discovery for an NCE ends when the commercial development of that (or a closely related) compound begins. This following drug development is also extremely connected with high risks, because only 1/9 of NCEs that go into human trials become marketed drugs, 1/3,000 (1960s) to 1/6,000 (1990s) of all NCEs that are synthesized become marketed drugs.

The driving forces to do drug discovery and later on drug development is the lack of suitable drugs on the market to cure e. g. Alzheimer's disease, many forms of cancer, inflammatory diseases, arthritis, AIDS, aging, or the costs and availability of some drugs remembering e. g. the amount and the costs for drugs against AIDS only for African people.