Abstract：
:This paper introduces the concept of an isomer network based on the reaction step counts between pairs of isomers as an alternative means to view and analyze isomer space. The computation of isomer networks is computationally expensive with respect to both run time and memory. Accordingly, this paper focuses on the design of algorithms to compute isomer networks and their analysis on structurally diverse subsets of isomers of nicotine, tyrosine, and phenmetrazine generated using molecular quantum number nearest neighbors. An analysis correlating isomer networks to extended connectivity fingerprints is also provided.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Kouri TM,Awale M,Slyby JK,Reymond JL,Mehta DPdoi
10.1021/ci4005173subject
Has Abstractpub_date
2014-01-27 00:00:00pages
57-68issue
1eissn
1549-9596issn
1549-960Xjournal_volume
54pub_type
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