Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules.

ABSTRACT: Background: Solubility is a physical property of high importance to the pharmaceutical industry, the prediction of which for potential drugs has so far been a hard task. We attempted to predict the solubility of acetylsalicylic acid (ASA) by estimating the absolute chemical potentials of its most stable polymorph and of solutions with different concentrations of the drug molecule. Methods: Chemical potentials were estimated from all-atom molecular dynamics simulations.  We used the Einstein molecule method (EMM) to predict the absolute chemical potential of the solid and solvation free energy calculations to predict the excess chemical potentials of the liquid-phase systems. Results: Reliable estimations of the chemical potentials for the solid and for a single ASA mol

SUBMITTER: Duarte Ramos Matos G 

PROVIDER: S-EPMC6069752 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature