药物化学新分子骨架的计算设计，第二部分：基于类似物系列的骨架的推广
Computational design of new molecular scaffolds for medicinal chemistry, part II: generalization of analog series-based scaffolds.
作者信息
Dimova Dilyana, Stumpfe Dagmar, Bajorath Jürgen
机构信息
Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, D-53113 Bonn, Germany.
出版信息
Future Sci OA. 2017 Nov 30;4(2):FSO267. doi: 10.4155/fsoa-2017-0102. eCollection 2018 Feb.
AIM
Extending and generalizing the computational concept of analog series-based (ASB) scaffolds.
MATERIALS & METHODS: Methodological modifications were introduced to further increase the coverage of analog series (ASs) and compounds by ASB scaffolds. From bioactive compounds, ASs were systematically extracted and second-generation ASB scaffolds isolated.
RESULTS
More than 20,000 second-generation ASB scaffolds with single or multiple substitution sites were extracted from active compounds, achieving more than 90% coverage of ASs.
CONCLUSION
Generalization of the ASB scaffold approach has yielded a large knowledge base of scaffold-capturing compound series and target information.
目的
扩展并概括基于模拟系列（ASB）支架的计算概念。
材料与方法
引入方法学改进措施，以进一步提高ASB支架对模拟系列（ASs）和化合物的覆盖范围。从生物活性化合物中系统提取ASs，并分离出第二代ASB支架。
结果
从活性化合物中提取了20000多个具有单个或多个取代位点的第二代ASB支架，实现了对ASs超过90%的覆盖。
结论
ASB支架方法的推广产生了一个关于支架捕获化合物系列和靶点信息的大型知识库。
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