Generation and display of activity-weighted chemical hyperstructures

被引：6

作者：

Brown, N

Willett, P

Wilton, DJ

Lewis, RA

机构：

[1] Univ Sheffield, Dept Informat Studies, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England

[2] Eli Lilly & Co, Windlesham GU20 6PH, Surrey, England

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2003年 / 43卷 / 01期

关键词：

D O I：

10.1021/ci0103875

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A chemical hyperstructure is a single graph representation of a set of molecules that minimizes the degree of structural redundancy in the data set. This paper describes the use of a genetic algorithm to generate an activity-weighted chemical hyperstructure (AWCH) by sequentially mapping each molecule in the data set to the hyperstructure and then assigning activity and inactivity frequency weights to the nodes and edges of the hyperstructure. Experiments with several data sets demonstrate the level of activity clustering in an AWCH.

引用

页码：288 / 297

页数：10

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