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SAR and QSAR in Environmental Research Volume 9, 1998 - Issue 3-4
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Original Articles

Molecular Connectivity Indices of Iterated Line Graphs. A New Source of Descriptors for QSPR and QSAR Studies

E. Estrada Department of Computer-Aided Drug Design, Centro de Bioactivos Quimicos, Universidad Central de Las Villas, Santa Clara, 54830, Villa Clara, Cuba
,
N. Guevara Department of Computer-Aided Drug Design, Centro de Bioactivos Quimicos, Universidad Central de Las Villas, Santa Clara, 54830, Villa Clara, Cuba
,
I. Gutman Faculty of Science, University of Kragujevac, P.O. Box 60, YU-34000, Kragujevac, Yugoslavia
&
L. Rodriguez Department of Computer-Aided Drug Design, Centro de Bioactivos Quimicos, Universidad Central de Las Villas, Santa Clara, 54830, Villa Clara, Cuba
Pages 229-240 | Received 22 Jan 1998, Accepted 29 Mar 1998, Published online: 05 Oct 2006

Citations (17)

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G. Cerruela García, B. Palacios-Bejarano, I. Luque Ruiz & M.Á. Gómez-Nieto. (2012) Comparison of representational spaces based on structural information in the development of QSAR models for benzylamino enaminone derivatives. SAR and QSAR in Environmental Research 23:7-8, pages 751-774.
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Articles from other publishers (16)

Chowdhury AshrafNisarg JoshiDavid A.C. Beck & Jim Pfaendtner. (2021) Data Science in Chemical Engineering: Applications to Molecular Science. Annual Review of Chemical and Biomolecular Engineering 12:1, pages 15-37.
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Akbar AliZafar IqbalZaffar Iqbal. (2019) Two physicochemical properties of benzenoid chains: solvent accessible molecular volume and molar refraction. Canadian Journal of Physics 97:5, pages 524-528.
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Stephen J. Barigye, Yovani Marrero-Ponce, Vitalio Alfonso-Reguera & Facundo Pérez-Giménez. (2013) Extended GT-STAF information indices based on Markov approximation models. Chemical Physics Letters 570, pages 147-152.
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Roberto Todeschini & Viviana Consonni. 2009. Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics 1 241 .
Ernesto Estrada. (2007) Tight-Binding “Dihedral Orbitals” Approach to the Degree of Folding of Macromolecular Chains. The Journal of Physical Chemistry B 111:48, pages 13611-13618.
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Ernesto Estrada & Naomichi Hatano. (2007) Tight-binding ‘dihedral orbitals’ approach to electronic communicability in macromolecular chains. Chemical Physics Letters 449:1-3, pages 216-220.
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Milan Randić. (2003) Aromaticity of Polycyclic Conjugated Hydrocarbons. Chemical Reviews 103:9, pages 3449-3606.
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John C. Dearden. (2009) Quantitative structure‐property relationships for prediction of boiling point, vapor pressure, and melting point. Environmental Toxicology and Chemistry 22:8, pages 1696-1709.
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Ernesto Estrada. (2003) Application of a novel graph-theoretic folding degree index to the study of steroid–DB3 antibody binding affinity. Computational Biology and Chemistry 27:3, pages 305-313.
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Roberto Todeschini & Viviana Consonni. 2000. Handbook of Molecular Descriptors. Handbook of Molecular Descriptors 524 667 .
Subhash C. Basak, Sonja Nikolić, Nenad Trinajstić, Dragan Amić & Drago Bešlo. (2000) QSPR Modeling:  Graph Connectivity Indices versus Line Graph Connectivity Indices. Journal of Chemical Information and Computer Sciences 40:4, pages 927-933.
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Ivan Gutman, Oswaldo Araujo & Daniel A. Morales. (1999) Bounds for the Randić Connectivity Index. Journal of Chemical Information and Computer Sciences 40:3, pages 593-598.
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David J. Livingstone. (1999) The Characterization of Chemical Structures Using Molecular Properties. A Survey. Journal of Chemical Information and Computer Sciences 40:2, pages 195-209.
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Ernesto Estrada. (2000) A computer-based approach to describe the 13C NMR chemical shifts of alkanes by the generalized spectral moments of iterated line graphs. Computers & Chemistry 24:2, pages 193-201.
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N. Guevara. (1999) Fragmental graphs. A novel approach to generate a new family of descriptors. Applications to QSPR studies. Journal of Molecular Structure: THEOCHEM 493:1-3, pages 29-36.
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Ernesto Estrada. (1999) Generalized Spectral Moments of the Iterated Line Graphs Sequence. A Novel Approach to QSPR Studies. Journal of Chemical Information and Computer Sciences 39:1, pages 90-95.
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