A new algorithm for performing three-dimensional searches of the Cambridge Structural Database
A new algorithm for performing three-dimensional searches of the Cambridge Structural Database
复制标题
用于执行剑桥结构数据库三维搜索的新算法
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
S. Motherwell
中科院分区：
文献类型：
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作者：
J. Chisholm;S. Motherwell
提出了一种搜索算法3DSEARCH，可以很容易地从三维分子晶体结构信息中识别具有挑战性的扩展化学查询。该程序结合了子结构搜索和深度优先回溯算法中的距离搜索技术。给出了性能指标，例如由几个子结构和几个分子间连接组成的搜索。结果表明，这种搜索超出了当前搜索引擎的能力，现在可以在整个剑桥结构数据库上执行，搜索时间约为半小时。
A search algorithm, 3DSEARCH, is presented that can readily identify challenging extended chemical queries from three-dimensional molecular crystal structure information. The program combines substructure search and distance search techniques within a depth-first backtracking algorithm. Performance metrics are presented for example searches composed of several substructures and several intermolecular connections. It is shown that such searches, which are outside the capabilities of current search engines, can now be performed on the entire Cambridge Structural Database with search times of around half an hour.