A new algorithm for performing three-dimensional searches of the Cambridge Structural Database

被引：23

作者：

Chisholm, JA

Motherwell, S

机构：

[1] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England

[2] Univ Cambridge, Dept Mat Sci & Met, Pfizer Inst Pharmaceut Mat Sci, Cambridge CB2 3QZ, England

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2004年 / 37卷

关键词：

D O I：

10.1107/S0021889804002924

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A search algorithm, 3DSEARCH, is presented that can readily identify challenging extended chemical queries from three-dimensional molecular crystal structure information. The program combines substructure search and distance search techniques within a depth-first backtracking algorithm. Performance metrics are presented for example searches composed of several substructures and several intermolecular connections. It is shown that such searches, which are outside the capabilities of current search engines, can now be performed on the entire Cambridge Structural Database with search times of around half an hour.

引用

页码：331 / 334

页数：4

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