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Drug Design


A complex of a target protein and a drug determined by docking.

Target identification alone is not sufficient in order to achieve a successful treatment of a disease. An appropriate drug needs to be developed. This drug must influence the target protein in such a way that it does not interfere with normal metabolism anymore.


One way to achieve this is to block the activity of the protein with a small molecule. In case that a disease arises from the lack of a certain substance within the body, a drug can be developed that enhances the production of an enzyme which then regulates the required (and previously not or barely existent) metabolic processes.


On a molecular level, influencing the enzymatic activity by a drug means the "docking" of the drug to the target protein and to achieve an effect this way.


Bioinformatics methods have been developed to virtually screen the target for compounds that bind and inhibit the protein. Another possibility is to find other proteins that regulate the activity of the target by binding and forming a complex. In both cases, the methods are faced with the problem of docking.