HYPERSTRUCTURE MODEL FOR CHEMICAL-STRUCTURE HANDLING - TECHNIQUES FOR SUBSTRUCTURE SEARCHING

被引：8
|
作者：
BROWN, RD [1 ]
DOWNS, GM [1 ]
JONES, G [1 ]
WILLETT, P [1 ]
机构：
[1] UNIV SHEFFIELD,KREBS INST BIOMOLEC RES,DEPT INFORMAT STUDIES,SHEFFIELD S10 2TN,ENGLAND
来源：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 01期
关键词：
D O I：
10.1021/ci00017a006
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
A hyperstructure is a novel representation for a set of 2-D chemical structures that has been suggested for increasing the speed of substructure searches, when compared with a conventional sequential search. This paper describes three developments that are aimed at increasing the efficiency of hyperstructure searching. The first involves the use of a genetic algorithm to detect the maximal overlap between structures and hence to decrease the size of the hyperstructure that is used to represent a set of structures; the second is to introduce a screening system for one form of hyperstructure; and the third is to implement the atom-by-atom search algorithm on massively-parallel hardware. The first two developments were shown to increase the speed of search considerably, while the last was much less successful.
引用
收藏
页码：47 / 53
页数：7
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