Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.

ABSTRACT: Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases-such as cyclohexane and water-measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous solution), they provide an exacting test of the thermodynamic and chemical accuracy of physical models without the long correlation times inherent to the prediction of more complex properties of relevance to drug discovery, such as protein-ligand binding affinities. For the SAMPL5 challenge, we carried out a blind prediction exercise in which participants were tasked with the prediction of distribution coe

SUBMITTER: Rustenburg AS 

PROVIDER: S-EPMC5209288 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature