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, EDOARDOPrimo
Investigation
;RAIMONDO, DomenicoSecondo
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.| File | Dimensione | Formato | |
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Milanetti_Prediction-permeability_2016.pdf
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