Virtual compound libraries: A new approach to decision making in molecular discovery research
Virtual compound libraries: A new approach to decision making in molecular discovery research
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DOI：
10.1021/ci9800209
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发表时间：
1998-11-01
期刊：
影响因子：
--
通讯作者：
Lawless, MS
中科院分区：
文献类型：
--
作者：
Cramer, RD;Patterson, DE;Lawless, MS
虚拟化合物库，描述了所有的结构，可能产生的指定转换涉及指定的试剂，是特别有用的分子发现时，适当的快速和相关的搜索技术。要考虑的问题包括基本的数据结构，邻域搜索原则，有用的搜索方法和技术，图书馆的定义和建设，图书馆比较的算法细节，和用户界面。
Virtual compound libraries, descriptions of all of the structures that might be produced by specified transformations involving specified reagents, are especially useful in molecular discovery when suitably fast and relevant searching techniques are available. Issues to be considered include fundamental data structures, neighborhood searching principles, useful searching approaches and techniques, library definition and construction, algorithmic details of library comparison, and user interfaces.