Rational drug design

Most of the drugs are discovered by chance observations. With the development of Science, large scale screening experiments were done for drug targets (receptors) using a large number of different compounds.

To be effective, a drug must be bound with its targeted receptor. Unlike the traditional way, in the rational drug design, a drug is designed considering its receptor structure or one of its natural ligands. RDD involves the use of three-dimensional information about biomolecules obtained from such techniques as x-ray crystallography and NMR spectroscopy. This is also known as structure based drug design.

There are databases containing the structures of many different chemical compounds. Using the developed software, computer can identify what are the molecules that show higher affinities with the discovered structure of the receptor. If such a molecule was not discovered, there are programmes that can build molecules having the ability to interact with the receptor. If not, there are some other programmes that can identify molecules having similar properties to the ligands that interact with the receptor. When those are identified, they are tested in the laboratory. As this method reduces the large scale screening, it decreases the expense.