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发表于 2009-4-16 18:02:00 | 显示全部楼层 |阅读模式
该文章介绍了一些列小分子数据库和处理数据库的软件,值得参考一下。
Abstract:
Chemicallibraries or databases are collections of compounds which can bescreened (virtually or experimentally) in order to discover drugcandidates. These libraries are very variable in their content(description of structures, molecular descriptors, literature links...)and their size (number of compounds). Over the last decade, a largenumber of papers have been published on the subject. In this review, wesummarize these studies by introducing different types of compoundcollections and reviewing the main kinds of software used to manipulatethem. We present the descriptors which have a fundamental role in thecharacterisation of the molecules, and describe how they are used todefine the molecular filters applied before screening, in order toobtain both a representation of chemical spaces and selections ofsubsets by diversity or similarity.
Keywords:Chemical libraries;chemical collections of compounds;molecular descriptors;chemical spaces;drug-like;subset selection;molecular diversity;molecular similarity
Document Type: Research article
DOI: 10.2174/157340908785747410
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