A DFT calculation gives the relative electron density in a molecule. It gives a good estimate of potential electrostatic interactions with a drug target. If the drug target is known at a structural level, one can use the data to simulate docking studies in silico. In effect the DFT gives information about the potential binding affinity of a drug to its target. The shape and relative electron density of a molecule's DFT can be compared to a database of known drug targets to see if it fits well in a binding site.

dear Shaban ahmed , 

Thank u for the paper.

Dear Eric B. J. Harris, 

Do u have any reference article or book , if so can u share me.

Dear Parasuraman,

In addition to what Eric said, I can add the following concerning DFT:

DFT is another way of introducing eletron correlation. What we  really do in DFT is that we shift the focus away from the wavefunction and instead, focus on electronic density. It termes out that there is a one-to-one connection between energy and density. In general ,DFT is simply to find as good as possible approximations for specific functions which connectes the energy to density.

iF we can use the density in order to desribe our system instead of wavefunction, then this would represent a very large simplifications.

The following link may give you some details regarding DFT calculation:

www.youtube.com/watch?v=dTrZmTjBRVY&eature=youtu.be  

Also, Molecular modelling course may be beneficial for you.

P.J. Whittle and T.L. Blundell, Annu. Rev. Biophys.

Biomol. Struct., 23, 349 (1994). “Protein Structure-Based

Drug Design”.

I.D. Kuntz, Science, 257, 1078 (1992). “Structure-based

strategies for drug design and discovery”.

W.C. Guida, Curr. Opin. Struct. Biol., 4, 777 (1994).

“Software for structure-based drug design”.

Here are some general reviews regarding structure based drug design, which is probably the most applicable aspect of DFT calculations in Medicinal Chemistry.