预测药物的血脑转运：一种计算方法。
Predicting blood-brain transport of drugs: a computational approach.
作者信息
Basak S C, Gute B D, Drewes L R
机构信息
Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
出版信息
Pharm Res. 1996 May;13(5):775-8. doi: 10.1023/a:1016064003554.
PURPOSE
This study was conducted to determine the efficacy of using nonempirical parameters in the estimation of blood-brain transport, inferred from central nervous system (CNS) activity, for a set of twenty-eight compounds.
METHODS
A discriminant function analysis was used to construct three distinct models based on topological indices, a hydrogen-bonding parameter, and logP.
RESULTS
These models correctly predict the CNS activity of twenty-seven of the twenty-eight compounds.
CONCLUSIONS
Nonempirical parameters may be used effectively in the estimation the cerebrovascular penetration for known and newly designed drugs.
目的
本研究旨在确定使用非经验参数从一组28种化合物的中枢神经系统（CNS）活性推断血脑转运的有效性。
方法
使用判别函数分析基于拓扑指数、氢键参数和logP构建三个不同的模型。
结果
这些模型正确预测了28种化合物中27种的CNS活性。
结论
非经验参数可有效用于估计已知药物和新设计药物的脑血管渗透性。
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