CNS Multiparameter Optimization Approach: Is it in Accordance with Occam's Razor Principle?

被引：5

作者：

Raevsky, Oleg A. ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Physiol Act Cpds, Dept Comp Aided Mol Design, Severniy Proezd 1, Chernogolovka 142432, Russia

来源：

MOLECULAR INFORMATICS | 2016年 / 35卷 / 3-4期

基金：

俄罗斯科学基金会;

关键词：

CNS Multiparameter Optimization; CNS/non-CNS binary classification; logistic regression; physicochemical properties; descriptors; scores; SAR methods; ANTAGONISTS; INHIBITORS; ALIGNMENT; MODELS; QSAR;

D O I：

10.1002/minf.201500109

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A detailed analysis of the possibility of using the Multiparameter Optimization approach (MPO) for CNS/non-CNS classification of drugs was carried out. This work has shown that MPO descriptors are able to describe only part of chemical transport in the CNS connected with transmembrane diffusion. Hence the "intuitive" CNS MPO approach with arbitrary selection of descriptors and calculations of score functions, search of thresholds of classification, and absence of any chemometric procedures, leads to rather modest accuracy of CNS/non-CNS classification models.

引用

页码：94 / 98

页数：5

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