Enabling the exploration of biochemical pathways
Enabling the exploration of biochemical pathways
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DOI：
10.1039/b410949j
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发表时间：
2004-01-01
影响因子：
3.2
通讯作者：
Gasteiger, J
中科院分区：
文献类型：
--
作者：
Reitz, M;Sacher, O;Gasteiger, J
生物化学途径挂图（http：www.expasy.org/tools/pathways/参考文献1）已转换为分子和反应数据库。该数据库的主要特点是每个分子都由所有原子和键的列表（作为连接表）表示，并且在反应中，反应中心，直接参与键重排过程的原子和键都被标记。数据库中的信息已经丰富了一组不同的三维结构构象生成的程序CORINA和ROTATE。基于Web的结构和反应检索系统C@ROL提供了广泛的搜索方法来挖掘这个丰富的数据库。该数据库可在http://www2.chemie.uni-erlangen.de/services/biopath/index.html和http://www.mol-net.de/databases/biopath.html上查阅。
The Biochemical Pathways Wall Chart (http://www.expasy.org/tools/pathways/ ref. 1) has been converted into a molecule and reaction database. Major features of this database are that each molecule is represented by lists of all atoms and bonds (as connection tables), and in the reactions the reaction centre, the atoms and bonds directly involved in the bond rearrangement process, are marked. The information in the database has been enriched by a set of diverse 3D structure conformations generated by the programs CORINA and ROTATE. The web-based structure and reaction retrieval system C@ROL provides a wide range of search methods to mine this rich database. The database is accessible at http://www2.chemie.uni-erlangen.de/services/biopath/index.html and http://www.mol-net.de/databases/biopath.html.