Extension of a Highly Discriminating Topological Index

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• 作者：Qingyou Zhang ; Chengcheng Wu ; Fangfang Zheng ; Tanfeng Zhao ; Yanmei Zhou ; Lu Xu
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2015
• 出版时间：July 27, 2015
• 年：2015
• 卷：55
• 期：7
• 页码：1308-1315
• 全文大小：524K
• ISSN：1549-960X

文摘

A highly discriminating topological index, EAID, is generated in our laboratory. A systematic search for degeneracy was performed on a total of over 14 million structures, and no duplicate occurred. These structures are as follows: over 3.8 million alkane trees with 1鈥?2 carbon atoms; over 0.38 million structures containing heteroatoms; over 4 million benzenoids with 1鈥?3 benzene rings; and over 5.9 million compounds from three reality databases. However, in a search of over 20 million alkane trees with 23 and 24 carbon atoms, five and 13 duplicates occurred, respectively, and for over 20 million compounds from the ZINC database, 10 duplicates occurred. To increase the discriminating power of the index, EAID has been extended, and the resulting index is termed 2-EAID. All of the over 55 million structures mentioned above were uniquely identified by 2-EAID except for two duplicates that occurred for the ZINC database. EAID and 2-EAID are the most highly discriminating indices examined to date. Thus, the two indices possess not only theoretical significance but also potential applications. For example, they could possibly be used as a supplementary reference for CAS Registry Numbers for structure documentation.