Extended-Connectivity Fingerprints
Extended-Connectivity Fingerprints
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DOI：
10.1021/ci100050t
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发表时间：
2010-05-01
影响因子：
5.6
通讯作者：
Hahn, Mathew
中科院分区：
文献类型：
--
作者：
Rogers, David;Hahn, Mathew
扩展连接性指纹(ECEP)是一类用于分子表征的新型拓扑指纹。在历史上，拓扑指纹是用来进行子结构和相似性搜索的。ECEP是专门为结构活性建模而开发的。ECEP是具有许多有用特性的环形指纹：它们可以非常快速地计算；它们不是预定义的，可以代表基本上无限数量的不同分子特征(包括立体化学信息)；它们的特征代表特定亚结构的存在，使得分析结果更容易解释；ECFP算法可以根据不同的用途量身定制生成不同类型的环形指纹。虽然ECEP的使用已经被广泛采用和验证，但以前的文献中还没有对其实施的描述。
Extended-connectivity fingerprints (ECEPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECEPs were developed specifically for structure activity modeling. ECEPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially infinite number of different molecular features (including stereochemical information); their features represent the presence of particular substructures, allowing easier interpretation of analysis results; and the ECFP algorithm can he tailored to generate different types of circular fingerprints, optimized for different uses. While the use of ECEPs has been widely adopted and validated, a description of their implementation has not previously been presented in the literature.