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

Edoardo Milanetti, Domenico Raimondo, Anna Tramontano

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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 languageEnglish (US)
Pages (from-to)1163-1169
Number of pages7
JournalBioinformatics
Volume32
Issue number8
DOIs
StatePublished - Dec 10 2015
Externally publishedYes

Fingerprint

Dive into the research topics of 'Prediction of the permeability of neutral drugs inferred from their solvation properties'. Together they form a unique fingerprint.

Cite this