Research and development of 3D molecular structure database of traditional Chinese drugs

被引：0

作者：

Hou, TJ ^{[1
]}

Qiao, XB ^{[1
]}

Xu, XJ ^{[1
]}

机构：

[1] Peking Univ, Coll Chem & Mol Engn, Beida Yangshengtang Lab Nat Prod, Beijing 100871, Peoples R China

来源：

ACTA CHIMICA SINICA | 2001年 / 59卷 / 10期

关键词：

traditional Chinese drug; effective elements; database; 3D structure; substructure matching; Peking University Drug Design System;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this paper, the structure, function and development of the 3D Molecular Structure Database of Traditional Chinese Drugs (3D - MSDT) are introduced. The database system not only includes the 2D and 3D structures and other concerned information for about 6500 effective elements in Traditional Chinese Drugs, but also bears powerful database maintenance and molecular visualization functions. In this database system, the users can carry out the queries of many types of molecular properties and 2D substructures matching. The obtained molecules can be transferred in to the Peking University Drug Design System (PKUDDS) for molecular visualization and analyses. The 3D - MSDT system, combined with the Traditional Chinese Medicine Drug Information System and the Peking University Drug Design System developed in our group constitute a integrated drug design system based on Traditional Chinese Drugs. This system has been applied to discover new potential inhibitors of NS3 - NS4A protease, and the results are very encouraging.

引用

页码：1788 / 1792

页数：5