  Drug development is time and cost-consuming: It takes in average 10 years and
1 billion euros to move from a therapeutic target to a new drug. To speedup
this process and reduce its cost, numerical simulation are massively used.
Nevertheless, they remain limited, one reason of which is the huge amount of
solvent molecules to consider. The molecular density functional theory is a
liquid state theory that allows the study of the solvation thermodynamics of
solutes of arbitrary shape. MDFT predicts, in few seconds only, the free energy
of solvation and the solvent profils. These parameters are at the heart of many
others calculation used by the pharmaceutical industry. This thesis is the
first step towards these applications. For that purpose, we adapted the theory
as well as the associated code to this new target, then applied them to system
of biological interest.
