ABSTRACT
Since the early 1980s, the advances in molecular biology, protein crystallography, and computational chemistry have greatly promoted the “rational drug design.” The concept of rational drug design was made more implicit based on the similarities between the bioactivity of different compounds. The general drug-target scheme suggests the possibility of creating structure-based rational drug design. It is reasonable to assume that drugs that produce the same biological response interact with the same, but unknown, biological target. They must, therefore, have some common set of the required structural features in order to evoke the above biological responses. This common set of structural features is the so-called “pharmacophore.” According to Parrill and Reddy (1), this assumed similarity of drugs with similar effects suggests an alternative set of tasks that can accomplish rational drug design. Three basic tasks have to be fulfilled: first, the appropriate protein target for a given therapeutic need must be identified; second, the structure of the target protein must be distinguished; and, finally, the structure of a drug must be designed to interact with the target protein.
