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.

Prediction of the permeability of neutral drugs inferred from their solvation properties / Milanetti, Edoardo; Raimondo, Domenico; Tramontano, Anna. - In: BIOINFORMATICS. - ISSN 1367-4803. - STAMPA. - 32:8(2016), pp. 1163-1169. [10.1093/bioinformatics/btv725]

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

MILANETTI, EDOARDO
Primo
Investigation
;
RAIMONDO, Domenico
Secondo
Project Administration
;
TRAMONTANO, ANNA
Ultimo
Supervision
2016

Abstract

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.
2016
CACO-2 CELL-PERMEABILITY; BLOOD-BRAIN-BARRIER; MEMBRANE-PERMEABILITY; MOLECULAR-DYNAMICS; ORAL ABSORPTION
01 Pubblicazione su rivista::01a Articolo in rivista
Prediction of the permeability of neutral drugs inferred from their solvation properties / Milanetti, Edoardo; Raimondo, Domenico; Tramontano, Anna. - In: BIOINFORMATICS. - ISSN 1367-4803. - STAMPA. - 32:8(2016), pp. 1163-1169. [10.1093/bioinformatics/btv725]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/862535
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