Predicting permeability coefficient in ADMET evaluation by using different membranes-interaction QSAR

Abstract

Membrane-interaction quantitative structure activity relationship (MI-QSAR) analysis was applied to a data set with 18 compounds in 18 different membranes. MI-QSAR was used to estimate the ADMET properties including the transport of organic solutes through biological membranes. The most important descriptors are the aqueous solvation free energy, FH2O, and diffusion coefficient for all membranes. The correlation coefficient, r2, and cross-validation correlation coefficient, q2, for DMPG membrane is 0.850 and 0.770, respectively. The relationship between FH2O and permeability is nonlinear. But the detail effect of aqueous solvation free energy and diffusion coefficient to the permeability depends on the type of membrane. The final models also support the solution-diffusion mechanism of transport is important in membrane.