AIM OF THE STUDY In the field of structure based drug design, there are some major goals of that biologists seek to achieve. •To predict the proper structure of the proteins and if no X-ray crystallography structure of the protein is available, then derive the protein structure through homology modeling. •Given the structure of inhibitors and its target to predict correctly the binding site on the target, the orientation of the ligand and the conformations of the both. •Given the structure of a target macromolecules and a set of ligands is to rank the order of the compounds in their experimental characterization. The immediate major practical application of the above study are firstly to improve the binding capacity of existing inhibitors and secondly to suggest the lead compounds to locus the experimental screening effort either by searching chemical database or by Denovo drug designing.