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[寻找基本药效团结构的一种新统计方法]

[A new statistical approach in the search of essential pharmacophoric structures].

作者信息

Brendel W

出版信息

Pharmazie. 1983 Feb;38(2):116-9.

PMID:6602343
Abstract

The first step of the method consists of a statistical test by which are found those fragments which are represented with higher frequency in a series of active compounds compared to the entirety of all organic compounds. By means of the same procedure it is established in the second step which of these fragments correlate to each other. The third step is the establishment and stepwise generalization of the essential pharmacophoric structures by intellectual combination of the fragments above average and the correlated ones. The method is outlined with a series of 353 antiphlogistically effective compounds. Thus, five essential pharmacophoric structures had been determined. 278 out of these 353 compounds had been correlated to these structures.

摘要

该方法的第一步包括一项统计测试,通过该测试找出那些在一系列活性化合物中比所有有机化合物整体出现频率更高的片段。通过相同的程序,在第二步确定这些片段中哪些相互关联。第三步是通过对高于平均水平的片段和相关片段进行智能组合,建立并逐步归纳出基本的药效团结构。该方法以一系列353种具有消炎作用的化合物为例进行了概述。因此,已确定了五种基本的药效团结构。这353种化合物中有278种与这些结构相关。

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