Predicting Hydration Free Energies of the FreeSolv Database of Drug-like Molecules with Molecular Density Functional Theory.

Sohvi Luukkonen¹, Luc Belloni², Daniel Borgis^1,3, Maximilien Levesque^3,4

¹Maison de la Simulation, CNRS-CEA-Université Paris-Saclay, Gif-sur-Yvette 91191, France.

²LIONS, NIMBE, CEA, CNRS, Université Paris-Saclay, Gif-sur-Yvette 91191 France.

³PASTEUR, Département de Chimie, École normale supérieure, PSL University, Sorbonne Université, CNRS, Paris 75005, France.

⁴Aqemia, Paris 75001, France.

PubMed DOI

Abstract

We 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. T…

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