Abstract
AbstractThe highly selective molecular topological indices EAID and 2‐EAID were extended in order to further improve their discrimination capability. The new 3‐EAID index is obtained as a combination of extended EAID index and the Wiener index. They were tested by screening three data sets of structures comprising over 36 million alkane trees with 25 vertices, 15 million benzenoids with 14 benzene rings, and 20 million compounds taken from real data sets. While EAID index respectively exhibited 75, 29, and 10 pair degeneracies in the three data sets, and 2‐EAID index respectively exhibited 15, 1, and 2 pair degeneracies, the 3‐EAID index could discriminate all unique molecules in virtual and real data sets with >107 million compounds including the molecules stated eralier. Therefore, the new index possesses not only significance in theory but also the practical application value for confirming new compounds (the number of registered substances in Chemical Abstracts Service in June 2015 is over 99 million). Also, 3‐EAID and 2‐EAID, as well as EAID could be used for administration of chemical information systems such as large structural data sets, evaluation of organic structures, and computer‐aided synthesis. Copyright © 2015 John Wiley & Sons, Ltd.
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