Computer aided drug design and bioinformatics:

Drug design is an integrated developing discipline. It involves the study
of effects of biologically active compound on the basis of molecular interaction
in terms of molecular structure or its physiochemical properties involved.


The development of new methods in the field of molecular biology and computer
science, has improved the tools for drug design significantly. More and more
new drugs are developed with the help of computer technique.

The field of bioinformatics has become a major part of the drug design that
plays a key role for validation drug targets. Bioinformatics can help in understanding
of complex biological processes and help improve in understanding of complex
biological processes and help improve drug discovery.
Drug design is an iterative process that begins when a chemist identifies a
compound that displays an interesting biological profile and ends when both
the activity profile and the chemical synthesis of the new chemical entity are
optimized. In general, clinically used drugs are not discovered. The compound
likely discovered as lead compound. The lead is a prototype compound that has
a desired biological or pharmacological activity but may have many undesirable
characteristics eg. high toxicity, insolubility etc. For designing of
drug there are two types of hypothesis viz. Drug discovery with out lead and
lead discovery.


Traditional approaches to drug discovery rely on a step-wise synthesis and screening program for large numbers of compounds to optimize activity profiles. Nobody could design a drug before knowing more about the disease or infectious process than past. For "rational" design, the first necessary step is the identification of a molecular target critical to a disease process or an infectious pathogen. Then the important prerequisite of "drug design" is the determination of the molecular structure of target, which makes sense of the word “rational”.