Trends in information theory-based chemical structure codification.
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.
Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Martha Abreu" de Las Villas, 54830 , Santa Clara, Villa Clara, Cuba, sjbarigye@gmail.com.
Stephen J
SJ
Barigye
Yovani
Y
Marrero-Ponce
Facundo
F
Pérez-Giménez
Danail
D
Bonchev
D002621:Chemistry / Q000379:methods* / Q000639:trends; D048088:Informatics / Q000379:methods* / Q000639:trends; D007257:Information Theory; D013223:Statistics as Topic