3DFS: A new 3D flexible searching system for use in drug design

被引：18
|
作者：
Wang, T [1 ]
Zhou, JJ [1 ]
机构：
[1] Chinese Acad Sci, Inst Chem Met, Lab Comp Chem, Beijing 100080, Peoples R China
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1998年 / 38卷 / 01期
关键词：
D O I：
10.1021/ci970070y
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
This paper describes a new 3D flexible searching system 3DFS which supports two types of query definitions: simple atom-based definition and generalized function-based definition. The simple and practical definitions of hydrogen bond accepters/donors, charge centers, aromatic ring centers, and a rapid hydrophobe recognition algorithm are described in detail. 3DFS adopts a four-step searching strategy: a rapid ID screening, an exact 2D substructure searching using the GMA algorithm, a rigid 3D searching, and a conformationally flexible 3D searching using POWELL method. The utility of 3DFS is illustrated by several typical searching examples.
引用
收藏
页码：71 / 77
页数：7
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