Trends in information theory-based chemical structure codification
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- 作者：Stephen J. Barigye (1)
Yovani Marrero-Ponce (1) (2) (3)
Facundo Pérez-Giménez (3)
Danail Bonchev (4) - 关键词：Information theory ; Chemical structure ; Statistical pattern ; Information indices ; Shannon’s entropy ; Mutual ; Conditional and joint entropies
- 刊名：Molecular Diversity
- 出版年：2014
- 出版时间：August 2014
- 年：2014
- 卷：18
- 期：3
- 页码：673-686
- 全文大小：1,235 KB
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Yovani Marrero-Ponce (1) (2) (3)
Facundo Pérez-Giménez (3)
Danail Bonchev (4)
1. 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
2. Facultad de Química Farmacéutica, Universidad de Cartagena, Cartagena de Indias, Bolívar, Colombia
3. Unidad de Investigación de Dise?o de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, Valencia, Spain
4. Center for the Study of Biological Chemistry, Virginia Commonwealth University, P. O. Box 842030, Richmond, VA, 23284-2030, USA - ISSN：1573-501X
文摘
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.