Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory

Sohvi Luukkonen; Luc Belloni; Daniel Borgis; Maximilien Levesque

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arXiv · 2006.14327

Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory

Sohvi Luukkonen·Luc Belloni·Daniel Borgis·Maximilien Levesque

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Abstract

We assess the performance of molecular densityfunctional theory (MDFT) to predict hydration freeenergies of the small drug-like molecules benchmark,FreeSolv. MDFT in the hyper-netted chain approx-imation (HNC) coupled with a pressure correctionpredicts experimental hydration free energies of theFreeSolv database within 1 kcal/mol with an averagecomputation time of two cpu.min per molecule. Thisis the same accuracy as for simulation based free en-ergy calculations that typically require hundreds ofcpu.h or tens of gpu.h per molecule.

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Sohvi Luukkonen, Luc Belloni, Daniel Borgis, Maximilien Levesque. 2020-06-25. Predicting hydration free energies of the FreeSolv database of druglike molecules with molecular density functional theory. https://arxiv.org/abs/2006.14327

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