Prediction of the permeability of neutral drugs inferred from their solvation properties.

ABSTRACT:

Motivation

Determination of drug absorption is an important component of the drug discovery and development process in that it plays a key role in the decision to promote drug candidates to clinical trials. We have developed a method that, on the basis of an analysis of the dynamic distribution of water molecules around a compound obtained by molecular dynamics simulations, can compute a parameter-free value that correlates very well with the compound permeability measured using the human colon adenocarcinoma (Caco-2) cell line assay.

Results

The method has been tested on twenty-three neutral drugs for which a consistent set of experimental data is available. We show here that our method reproduces the experimental data better than other existing tools. Furthermore it provid

SUBMITTER: Milanetti E 

PROVIDER: S-EPMC4824127 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature