Computer Aided Drug Design:A Review

Drug design is an iterative process which begins with a compound that displays an interesting biological profile and ends with optimizing both the activity profile for the molecule and its chemical synthesis. The process is initiated when the chemist conceives a hypothesis which relates the chemical features of the molecule (or series of molecules) to the biological activity. Without a detailed understanding of the biochemical process which is not responsible for activity, the hypothesis generally is refined by examining structural similarities and differences for active and inactive molecules. Two distinct approaches are possible in the area of computer-aided drug design. First one is when the molecular structure of the target macromolecule is known the methods are obvious and direct and have achieved a high level of sophistication and second one is when the molecular structure of the target molecule is not known that is indirect drug design.