Trends in Information Theory-based Chemical Structure Codification
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Date
2014
Journal Title
Journal ISSN
Volume Title
Publisher
Molecular diversity
Abstract
This report offers a chronological review of the most relevant applications of information theory in the codification of chemical structure information, through the so-called information indices. Basically, these are derived from the analysis of the statistical patterns of molecular structure representations, which include primitive global chemical formulae, chemical graphs, or matrix representations. Finally, new approaches that attempt to go “back to the roots” of information theory, in order to integrate other information-theoretic measures in chemical structure coding are discussed.
Description
Keywords
Information theory, Chemical structure, Statistical pattern, Conditional and joint entropies
Citation
Barigye, S. J., Marrero-Ponce, Y., Pérez-Giménez, F., & Bonchev, D. (2014). Trends in information theory-based chemical structure codification. Molecular diversity, 18, 673-686.https://doi.org/10.1007/s11030-014-9517-7