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Drug development is time and cost-consuming: It takes in average 10 years and1 billion euros to move from a therapeutic target to a new drug. To speedupthis process and reduce its cost, numerical simulation are massively used.Nevertheless, they remain limited, one reason of which is the huge amount ofsolvent molecules to consider. The molecular density functional theory is aliquid state theory that allows the study of the solvation thermodynamics ofsolutes of arbitrary shape. MDFT predicts, in few seconds only, the free energyof solvation and the solvent profils. These parameters are at the heart of manyothers calculation used by the pharmaceutical industry. This thesis is thefirst step towards these applications. For that purpose, we adapted the theoryas well as the associated code to this new target, then applied them to systemof biological interest.

Solvatation de syst\`emes d'int\'er\^et pharmaceutique : apports de la th\'eorie de la fonctionnelle de la densit\'e mol\'eculaire