A simple model to predict blood–brain barrier permeation from 3D molecular fields

Détails

ID Serval
serval:BIB_22829
Type
Article: article d'un périodique ou d'un magazine.
Sous-type
Synthèse (review): revue aussi complète que possible des connaissances sur un sujet, rédigée à partir de l'analyse exhaustive des travaux publiés.
Collection
Publications
Institution
Titre
A simple model to predict blood–brain barrier permeation from 3D molecular fields
Périodique
Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease
Auteur(s)
Ooms Frédéric, Weber Peter, Carrupt Pierre-Alain, Testa Bernard
ISSN
0925-4439
ISSN-L
1879-260X
Statut éditorial
Publié
Date de publication
07/2002
Peer-reviewed
Oui
Volume
1587
Numéro
2-3
Pages
118-125
Langue
anglais
Notes
Publication types: Journal Article ; Review
Résumé
We report a four-component partial least squares discriminant analysis (PLS) model for the prediction of blood-brain barrier (BBB) permeation using descriptors derived from 3D molecular fields. The 3D fields were transformed by VolSurf into suitable 1D descriptors, which were correlated to the ratio of blood-brain partitioning measured at steady state in rats (log C(brain)/C(blood)). The model so obtained sheds light on molecular properties influencing BBB permeation. It can also be used in the virtual screening of new chemicals.
Mots-clé
Animals, Blood-Brain Barrier/physiology, Databases, Factual, Drug Evaluation, Preclinical, Least-Squares Analysis, Models, Biological, Permeability, Pharmacokinetics, Rats, Molecular Medicine, Molecular Biology
Pubmed
Open Access
Oui
Création de la notice
19/11/2007 9:47
Dernière modification de la notice
20/08/2019 12:59
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