6533b82cfe1ef96bd128f3ba
RESEARCH PRODUCT
Extended GT-STAF information indices based on Markov approximation models
Vitalio Alfonso-regueraFacundo Pérez-giménezStephen J. BarigyeYovani Marrero-poncesubject
Quantitative structure–activity relationshipMarkov chainSeries (mathematics)Computer scienceApproximation modelsSource and channel codingGeneral Physics and AstronomyAtom (order theory)Information source (mathematics)Statistical physicsPhysical and Theoretical ChemistryInformation theorydescription
Abstract A series of novel information theory-based molecular parameters derived from the insight of a molecular structure as a chemical communication system were recently presented and usefully employed in QSAR/QSPRs (J. Comp. Chem, 2013, 34, 259; SAR and QSAR in Environ. Res. 2013, 24). This approach permitted the application of Shannon’s source and channel coding entropic measures to a chemical information source comprised of molecular ‘fragments’, using the zero-order Markov approximation model (atom-based approach). This report covers the theoretical aspects of the extensions of this approach to higher-order models, introducing the first, second and generalized-order Markov approximation models.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-05-01 | Chemical Physics Letters |