dSNAP:: a computer program to cluster and classify Cambridge Structural Database searches

被引：31
|
作者：
Barr, G [1 ]
Dong, W [1 ]
Gilmore, CJ [1 ]
Parkin, A [1 ]
Wilson, CC [1 ]
机构：
[1] Univ Glasgow, Dept Chem, WestCHEM, Glasgow G12 8QQ, Lanark, Scotland
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2005年 / 38卷
关键词：
D O I：
10.1107/S0021889805021308
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A computer program that automatically classifies and clusters structural fragments extracted from mining the Cambridge Structural Database is described. The methodology is based on cluster analysis and multivariate data processing of distance matrix information describing the extracted fragments. Coupled with the calculations is a set of visualization tools that enable the user to view and verify the proposed classification scheme, and further explore it in varying levels of detail. Two examples are presented: the first is based on a simple difluoroalkene fragment and the second, more complex, on a chiral vicinal dialcohol, R-1(OH) CHCH( OH) R-2.
引用
收藏
页码：833 / 841
页数：9
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