Trends in information theory-based chemical structure codification

Stephen J. Barigye; Yovani Marrero-Ponce; Facundo Pérez-Giménez; Danail Bonchev

doi:10.1007/s11030-014-9517-7

Trends in information theory-based chemical structure codification

Stephen J. Barigye^*
, Yovani Marrero-Ponce
, Facundo Pérez-Giménez
, Danail Bonchev

^*Corresponding author for this work

Universidad Central Marta Abreu de Las Villas
Universidad de Cartagena
Universitat de València
Virginia Commonwealth University

Research output: Contribution to journal › Review article › peer-review

34 Scopus citations

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.

Original language	English
Pages (from-to)	673-686
Number of pages	14
Journal	Molecular Diversity
Volume	18
Issue number	3
DOIs	https://doi.org/10.1007/s11030-014-9517-7
State	Published - Aug 2014
Externally published	Yes

Keywords

Chemical structure
Conditional and joint entropies
Information indices
Information theory
Mutual
Shannon's entropy
Statistical pattern

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10.1007/s11030-014-9517-7

Cite this

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title = "Trends in information theory-based chemical structure codification",

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.",

keywords = "Chemical structure, Conditional and joint entropies, Information indices, Information theory, Mutual, Shannon's entropy, Statistical pattern",

author = "Barigye, \{Stephen J.\} and Yovani Marrero-Ponce and Facundo P{\'e}rez-Gim{\'e}nez and Danail Bonchev",

note = "Funding Information: Acknowledgments The authors are grateful to Abbe Mowshowitz and Elena Konstantinova for sending us their manuscripts. The authors acknowledge the partial financial support from Spanish Ministry of Science and Innovation (MICINN, project reference: SAF2009-10399). Marrero-Ponce thanks to the program {\textquoteleft}International Professor{\textquoteright} for a fellowship to work at Cartagena University in 2013–2014.",

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month = aug,

doi = "10.1007/s11030-014-9517-7",

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AU - Marrero-Ponce, Yovani

AU - Pérez-Giménez, Facundo

AU - Bonchev, Danail

N1 - Funding Information: Acknowledgments The authors are grateful to Abbe Mowshowitz and Elena Konstantinova for sending us their manuscripts. The authors acknowledge the partial financial support from Spanish Ministry of Science and Innovation (MICINN, project reference: SAF2009-10399). Marrero-Ponce thanks to the program ‘International Professor’ for a fellowship to work at Cartagena University in 2013–2014.

PY - 2014/8

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N2 - 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.

AB - 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.

KW - Chemical structure

KW - Conditional and joint entropies

KW - Information indices

KW - Information theory

KW - Mutual

KW - Shannon's entropy

KW - Statistical pattern

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M3 - Artículo de revisión

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JO - Molecular Diversity

JF - Molecular Diversity

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Trends in information theory-based chemical structure codification

Abstract

Keywords

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