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Updated: May 1, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Trends in information theory-based chemical structure codification
Stephen J Barigye1, Yovani Marrero-Ponce, Facundo Pérez-Giménez
1Unit 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.
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.
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