Predicting hydration free energies of the freesolv database of drug-like molecules with molecular density functional theory

International audienceWe assess the performance of molecular density functional theory (MDFT) to predict hydration free energies of the small drug-like molecules benchmark, FreeSolv. The MDFT in the hypernetted chain approximation (HNC) coupled with a pressure correction predicts experimental hydration free energies of the FreeSolv database within 1 kcal/mol with an average computation time of 2 cpu·min per molecule. This is the same accuracy as for simulation-based free energy calculations that typically require hundreds of cpu·h or tens of gpu·h per molecule