Drugs are essential for the prevention and treatment of disease. This drugs acts on bio molecules which play critical roles in disease progression by interacting with either protein interactions or protein nucleic acid interactions leading to the propagation of signalling events altering metabolic processes.
Developing an effective drug is challenging task. In recent times this had been a easy task with availability of 3D X-ray or NMR structures of biomolecules and the designed models of new possible drugs are stored in data base. There are more than 57,558 3D structures available in those data bases. But the main target is developing drugs or micro molecules with desired properties. This is called Rationalized drug designing process. In this process small biomolecules are developed with certain properties at cellular functioning and structural information is known, there is another way of designing where the properties of known or unknown molecule targets can be found by targeting the global gene.

The structural information is required for development of certain potential drugs, which can be achieved by computer aided drug design. This is useful in improving binding affinity among a group of molecules with similar binding properties.

Many drugs developed using structure based criteria have been discontinued due to variety of reasons. These reasons include safety problems, adverse toxic side effects, cardiac toxicity, and development of drug resistance and so on. Hence, it is worth mentioning that a relatively high docking score or binding affinity does not necessarily mean that a substance is going to be a potent inhibitor for that target or it would be free from undesirable side effects. However, these criteria provide valuable information for drug design.

This makes the drug designing a conceptual theory for the development of new targeted drugs but in real these drugs fail to provide the expected results.

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