Scaffold-hopping potential of ligand-based similarity concepts

被引：75
|
作者：
Renner, Steffen
Schneider, Gisbert
机构：
[1] Institute of Organic Chemistry and Chemical Biology, Johann Wolfgang Goethe University, 60323 Frankfurt
来源：
CHEMMEDCHEM | 2006年 / 1卷 / 02期
关键词：
Bioinformatics; Drug design; Molecular diversity; Similarity searching; Virtual screening;
D O I：
10.1002/cmdc.200500005
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Virtual screening: Different similarity searching descriptors were compared for scaffold hopping. The pharmacophore pair CATS descriptor performed best for ligand classes with a high fraction (fract) of different scaffolds, MACCS fingerprints were best for classes with low scaffold diversity. The methods complemented each other in retrieving scaffolds.
引用
收藏
页码：181 / +
页数：6
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