Poirrette A R, Willett P, Allen F H
Department of Information Studies, University of Sheffield, UK.
J Mol Graph. 1993 Mar;11(1):2-14. doi: 10.1016/0263-7855(93)85001-7.
This paper describes the use of generalized torsion angles for the screening of conformational searches in databases of three-dimensional chemical structures. A generalized torsion angle is defined as the dihedral angle between two vectors, A1-A2 and A3-A4, in which none, some, or all of the vectors A1-A2, A2-A3, and A3-A4 correspond to formal chemical bonds. The screens consist of a set of four atoms together with an associated angular range, and are identified by a statistical analysis of the frequencies of occurrence of these features in the Cambridge Structural Database. These frequencies are discussed, and the effectiveness of the screens is demonstrated by an extensive series of searches for representative pharmacophoric patterns.
本文描述了广义扭转角在三维化学结构数据库构象搜索筛选中的应用。广义扭转角定义为两个向量A1 - A2和A3 - A4之间的二面角，其中向量A1 - A2、A2 - A3和A3 - A4中的无、部分或全部对应于形式化学键。筛选由一组四个原子以及相关的角度范围组成，并通过对剑桥结构数据库中这些特征出现频率的统计分析来识别。讨论了这些频率，并通过一系列广泛的代表性药效团模式搜索证明了筛选的有效性。
