Algorithm5: A technique for fuzzy similarity clustering of chemical inventories

被引:31
作者
Doman, TN
Cibulskis, JM
Cibulskis, MJ
McCray, PD
Spangler, DP
机构
[1] G. D. Searle, Skokie, IL 60077
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1996年 / 36卷 / 06期
关键词
D O I
10.1021/ci960361r
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Clustering of chemical inventories on the basis of structural similarity has been shown to be useful in a number of applications related to the utilization and enhancement of those inventories. However, the widely-used Jarvis-Patrick clustering algorithm displays a number of weaknesses which make it difficult to cluster large databases in a consistent, satisfactory, and timely manner. Jarvis-Patrick clusters tend to be either too large and heterogeneous (i.e., ''chained'') or too small and exclusive (i.e., under-clustered), and the algorithm requires time-consuming manual tuning. This paper describes a computer algorithm which is nondirective, in that it performs the clustering without manual tuning yet generates useful clustering results.
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页码:1195 / 1204
页数:10
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