BOOMSLANG: A program for combinatorial structure generation

被引：7

作者：

Cosgrove, DA

Kenny, PW

机构：

[1] Zeneca Pharmaceuticals, Mereside, Macclesfield, Cheshire SK10 4TG, Alderley Park

来源：

JOURNAL OF MOLECULAR GRAPHICS | 1996年 / 14卷 / 01期

关键词：

molecular design; ligand design; structure generation; pharmacophore; RECEPTOR ANTAGONISTS; DRUG DESIGN; BINDING; INHIBITORS; SEARCH; SHAPE;

D O I：

10.1016/0263-7855(95)00040-2

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

An approach to exploiting pharmacophore models is described. Structures are assembled combinatorially from user-defined fragments and flexibly overlaid into the reference frame of the pharmacophore using distance geometry and molecular mechanics. The match with the pharmacophore is quantified by conformational energy and volume of overlap.

引用

页码：1 / &

页数：6

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