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

Edoardo Milanetti, Domenico Raimondo, Anna Tramontano

Research output: Contribution to journalArticlepeer-review

18 Scopus citations


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
Issue number8
StatePublished - Dec 10 2015
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUK-I1-012-43
Acknowledgements: KAUST Award No. KUK-I1-012-43 made by King Abdullah University of Scienceand Technology. Progetto di Ricerca di Università, anno 2014 - prot.C26A14RFYP, EPIGEN flagship Project and PRIN 20108XYHJS
This publication acknowledges KAUST support, but has no KAUST affiliated authors.


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