TY - JOUR
T1 - Trends in information theory-based chemical structure codification
AU - Barigye, Stephen J.
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
Y1 - 2014/8
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
UR - http://www.scopus.com/inward/record.url?scp=84903816926&partnerID=8YFLogxK
U2 - 10.1007/s11030-014-9517-7
DO - 10.1007/s11030-014-9517-7
M3 - Artículo de revisión
C2 - 24705993
AN - SCOPUS:84903816926
SN - 1381-1991
VL - 18
SP - 673
EP - 686
JO - Molecular Diversity
JF - Molecular Diversity
IS - 3
ER -