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 provides a detailed view of the relationship between the hydration and the permeability properties of molecules.
Original language | English (US) |
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Pages (from-to) | 1163-1169 |
Number of pages | 7 |
Journal | Bioinformatics |
Volume | 32 |
Issue number | 8 |
DOIs | |
State | Published - Dec 10 2015 |
Externally published | Yes |