MOLMAKER: De novo generation of 3D databases for use in drug design

被引：14

作者：

Clark, DE

Firth, MA

Murray, CW

机构：

[1] Proteus Molecular Design Ltd., Proteus House, Macclesfield, Cheshire, SK11 0JL, Lyme Green Business Park

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1996年 / 36卷 / 01期

关键词：

D O I：

10.1021/ci9502055

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A program, MOLMAKER, is described which, in conjunction with a 2D-3D conversion program and 3D database software, can generate de novo 3D databases to aid in drug design. MOLMAKER is based upon graph-theoretical techniques for vertex degree set generation and constructive enumeration of molecular graphs. The generated molecular graphs are then functionalised in a probabilistic manner but in accordance with various constraints specified by the user. The resulting connection tables can be converted into 3D structures by commercial software and loaded into a 3D database for pharmacophore searching. The utility of MOLMAKER is illustrated by two examples of interest from the recent scientific literature: the design of novel protein kinase C agonists and of a bridging ligand for cyclophilin-calcineurin.

引用

收藏

页码：137 / 145

页数：9

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