通用化学密钥(UCK)算法在NCI化合物数据库中的实验研究

Computational Systems Bioinformatics. CSB2003. Proceedings of the 2003 IEEE Bioinformatics Conference. CSB2003 Pub Date : 2003-08-11 DOI:10.1109/CSB.2003.1227324

R. Grossman, Pavan Kasturi, D. Hamelberg, B. Liu

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引用次数: 10

摘要

我们开发了一种称为通用化学密钥(UCK)算法的算法，该算法为分子结构构建了唯一的密钥。分子结构用无向标记图表示，原子代表图的顶点，键代表图的边。该算法在美国国家癌症研究所(NCI)化合物数据库中获得的236917种化合物上进行了测试。本文给出了该算法，并给出了一些实例和在NCI数据库上的实验结果。在NCI数据库中，UCK算法为不同分子结构的化学物质提供了不同的唯一密钥。

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Experimental studies of the universal chemical key (UCK) algorithm on the NCI database of chemical compounds

We have developed an algorithm called the universal chemical key (UCK) algorithm that constructs a unique key for a molecular structure. The molecular structures are represented as undirected labeled graphs with the atoms representing the vertices of the graph and the bonds representing the edges. The algorithm was tested on 236,917 compounds obtained from the National Cancer Institute (NCI) database of chemical compounds. In this paper we present the algorithm, some examples and the experimental results on the NCI database. On the NCI database, the UCK algorithm provided distinct unique keys for chemicals with different molecular structures.

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Computational Systems Bioinformatics. CSB2003. Proceedings of the 2003 IEEE Bioinformatics Conference. CSB2003

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