Development of a spectral clustering method for the analysis of molecular data sets

被引：12

作者：

Brewer, Mark L. ^{[1
]}

机构：

[1] Evotec UK Ltd, Computat Chem Grp, Abingdon OX14 4RZ, Oxon, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2007年 / 47卷 / 05期

关键词：

D O I：

10.1021/ci600565r

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A spectral clustering method is presented and applied to two-dimensional molecular structures, where it has been found particularly useful in the analysis of screening data. The method provides a means to quantify (1) the degree of intermolecular similarity within a cluster and (2) the contribution that the features of a molecule make to a cluster. In an application of the spectral clustering method to an example data set of 125 COX-2 inhibitors, these two criteria were used to place the molecules into clusters of chemically related two-dimensional structures.

引用

页码：1727 / 1733

页数：7

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