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药物结合数据库。

Drug-binding databases.

作者信息

Timmers Luís Fernando Saraiva Macedo, Pauli Ivani, Caceres Rafael Andrade, de Azevedo Walter Filgueira

机构信息

Faculdade de Biociências, Laboratório de Bioquímica Estrutural, Pontifícia Universidade Católica do Rio Grande do Sul, Porto Alegre, RS, Brazil.

出版信息

Curr Drug Targets. 2008 Dec;9(12):1092-9. doi: 10.2174/138945008786949379.

Abstract

Recent developments in computer power and chemoinformatics methodology make possible that a huge amount of data become available through internet. These databases are devoted to a wide spectrum of scientific fields. Here we are concerned with databases related to protein-drug interactions. More specifically, databases where potential new molecules could be accessed to be used in virtual screening initiatives. In the past decade several databases have been developed where molecules to be used in the virtual screening could be easily identified, downloaded and even purchased. This review describes and summarizes the recent advances in the development of these databases, and also the main applications related to virtual screening projects.

摘要

计算机能力和化学信息学方法的最新发展使得通过互联网可获取大量数据成为可能。这些数据库涉及广泛的科学领域。在此,我们关注与蛋白质-药物相互作用相关的数据库。更具体地说,是那些可获取潜在新分子以用于虚拟筛选计划的数据库。在过去十年中,已经开发了几个数据库,在这些数据库中,可轻松识别、下载甚至购买用于虚拟筛选的分子。本综述描述并总结了这些数据库开发的最新进展,以及与虚拟筛选项目相关的主要应用。

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