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

被引：69

作者：

Ooms, F ^{[1
]}

Weber, P ^{[1
]}

Carrupt, PA ^{[1
]}

Testa, B ^{[1
]}

机构：

[1] Univ Lausanne, Inst Chim Therapeut, Pharm Sect, BEP, CH-1015 Lausanne, Switzerland

来源：

BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE | 2002年 / 1587卷 / 2-3期

关键词：

blood-brain barrier; brain penetration; QSAR;

D O I：

10.1016/S0925-4439(02)00074-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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. (C) 2002 Elsevier Science B.v. All rights reserved.

引用

页码：118 / 125

页数：8

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