Interactive design of generic chemical patterns

被引:14
作者
Schomburg, Karen T. [1 ]
Wetzer, Lars [1 ]
Rarey, Matthias [1 ]
机构
[1] Univ Hamburg, Ctr Bioinformat, D-20146 Hamburg, Germany
关键词
STRUCTURE DIAGRAMS; MOLECULAR DESIGN; REPRESENTATION; CONFORMATIONS; PREDICTION; FRAGMENTS; PUBCHEM;
D O I
10.1016/j.drudis.2013.02.001
中图分类号
R9 [药学];
学科分类号
1007 ;
摘要
Every medicinal chemist has to create chemical patterns occasionally for querying databases, applying filters or describing functional groups. However, the representations of chemical patterns have been so far limited to languages with highly complex syntax, handicapping the application of patterns. Graphic pattern editors similar to chemical editors can facilitate the work with patterns. In this article, we review the interfaces of frequently used web search engines for chemical patterns. We take a look at pattern editing concepts of standalone chemical editors and finally present a completely new, unpublished graphical approach to pattern design, the SMARTSeditor.
引用
收藏
页码:651 / 658
页数:8
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