COMPARISON OF AUTOMATIC 3-DIMENSIONAL MODEL BUILDERS USING 639 X-RAY STRUCTURES
COMPARISON OF AUTOMATIC 3-DIMENSIONAL MODEL BUILDERS USING 639 X-RAY STRUCTURES
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DOI：
10.1021/ci00020a039
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发表时间：
1994-07-01
期刊：
影响因子：
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通讯作者：
KLEBE, G
中科院分区：
文献类型：
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作者：
SADOWSKI, J;GASTEIGER, J;KLEBE, G
定义了几个标准以从剑桥文件中选择高质量X射线结构的数据集，得到639个分子。六个目前可用的程序自动三维结构生成进行了比较，通过转换连接表，包括适当的立体描述符从这个数据集的639分子结构到三维几何形状：CONCORD，ALCOGEN，化学-X，MOLGEO，眼镜蛇，和CORINA。的几何形状产生的，不同的程序进行了评估方面的几个质量标准，并进行了详细讨论。这些标准衡量了不同的程序如何再现639个输入结构的X-my几何形状。因此，该方案的主要优点和缺点。
Several criteria were defined to select a dataset of high-quality X-ray structures from the Cambridge file resulting in 639 molecules. Six currently available programs for automatic 3D structure generation were compared by converting the connectivity tables including appropriate stereodescriptors from this dataset of 639 molecular structures into 3D geometries: CONCORD, ALCOGEN, Chem-X, MOLGEO, COBRA, and CORINA. The geometries produced by the, different programs were evaluated in terms of several quality criteria and are discussed in detail. These criteria measure how well the different programs reproduce the X-my geometries of the 639 input structures. Accordingly, the major strengths and weaknesses of the program are indicated.