COMPARISON OF AUTOMATIC 3-DIMENSIONAL MODEL BUILDERS USING 639 X-RAY STRUCTURES

被引:539
作者
SADOWSKI, J
GASTEIGER, J
KLEBE, G
机构
[1] UNIV ERLANGEN NURNBERG,CTR COMP CHEM,NAGELSBACHSTR 25,D-91052 ERLANGEN,GERMANY
[2] BASF AG,HAUPTLAB,D-67056 LUDWIGSHAFEN,GERMANY
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 04期
关键词
D O I
10.1021/ci00020a039
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
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.
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收藏
页码:1000 / 1008
页数:9
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