"Social" network of isomers based on bond count distance: algorithms

J Chem Inf Model. 2014 Jan 27;54(1):57-68. doi: 10.1021/ci4005173. Epub 2014 Jan 13.


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.

Publication types

  • Research Support, Non-U.S. Gov't