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

TL;DR

This paper explores the application of molecular density functional theory (MDFT) to pharmaceutical solvation systems, aiming to accelerate drug development processes by efficiently predicting solvation thermodynamics.

Contribution

The work adapts and applies MDFT to biological solvation systems, demonstrating its potential for rapid and accurate solvation predictions in pharmaceutical research.

Findings

MDFT predicts solvation free energy in seconds.

The adapted code successfully models biological solvation systems.

Potential to reduce drug development costs and time.

Abstract

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.