3DFS: 3D flexible searching system for lead discovery - New version 1.2

被引：4

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 MOLECULAR MODELING | 1999年 / 5卷 / 11期

关键词：

pharmacophore; 3D search; conformational search; hydrophobe recognition;

D O I：

10.1007/s0089490050231

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

3DFS is a 3D flexible searching system for lead discovery. Version 1.0 of 3DFS was published recently (Wang, T.; Zhou, J. J. Chem. Inf. Comput. Sci., 1998, 38, 71-77). Here version 1.2 represents a substantial improvement over version 1.0. There are six major changes in version 1.2 compared to version 1.0. 1. A new rule of aromatic ring recognition. 2. The inclusion of multiple-type atoms and chains in queries. 3. The inclusion of more spatial constraints, especially the directions of lone pairs. 4. The improvement of the query file format. 5. The addition of genetic search for flexible search. 6. An output option for generating MOLfiles of hits. Besides the above, this paper supplies: 1. More query examples. 2. A comparison between genetic search and Powell optimization. 3. More detailed comparison between 3DFS and Chem-X. 4. A preliminary application of 3DFS to K+ channel opener studies.

引用

页码：231 / 251

页数：21

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