A simple model to predict blood–brain barrier permeation from 3D molecular fields
Details
Serval ID
serval:BIB_22829
Type
Article: article from journal or magazin.
Publication sub-type
Review (review): journal as complete as possible of one specific subject, written based on exhaustive analyses from published work.
Collection
Publications
Institution
Title
A simple model to predict blood–brain barrier permeation from 3D molecular fields
Journal
Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease
ISSN
0925-4439
ISSN-L
1879-260X
Publication state
Published
Issued date
07/2002
Peer-reviewed
Oui
Volume
1587
Number
2-3
Pages
118-125
Language
english
Notes
Publication types: Journal Article ; Review
Abstract
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.
Keywords
Animals, Blood-Brain Barrier/physiology, Databases, Factual, Drug Evaluation, Preclinical, Least-Squares Analysis, Models, Biological, Permeability, Pharmacokinetics, Rats, Molecular Medicine, Molecular Biology
OAI-PMH
Pubmed
Open Access
Yes
Create date
19/11/2007 10:47
Last modification date
20/08/2019 13:59
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