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Bioinformatics. 2016 Apr 15;32(8):1163-9. doi: 10.1093/bioinformatics/btv725. Epub 2015 Dec 10.

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

Author information

1
Department of Physics, Sapienza Università di Roma, Rome 00185, Italy.
2
Department of Physics, Sapienza Università di Roma, Rome 00185, Italy Institute Pasteur - Fondazione Cenci Bolognetti, Rome, 00161, Italy Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, Sapienza Università di Roma, Rome, 00185, Italy.

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.

CONTACT:

anna.tramontano@uniroma1.it

SUPPLEMENTARY INFORMATION:

Supplementary data are available at Bioinformatics online.

PMID:
26656568
PMCID:
PMC4824127
DOI:
10.1093/bioinformatics/btv725
[Indexed for MEDLINE]
Free PMC Article

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