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Original Articles

Molecular Graph Matrices and Derived Structural Descriptors

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Pages 63-87 | Received 13 Mar 1997, Accepted 16 Jul 1997, Published online: 05 Oct 2006

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O. Ivanciuc, T. Ivanciuc & D.J. Klein. (2001) Quantitative Structure-Property Relationships Generated with Optimizable Even/Odd Wiener Polynomial Descriptors. SAR and QSAR in Environmental Research 12:1-2, pages 1-16.
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O. Ivanciuc, T. Ivanciuc, D.J. Klein, W.A. Seitz & A.T. Balaban. (2001) Quantitative Structure-Retention Relationships for Gas Chromatographic Retention Indices of Alkylbenzenes with Molecular Graph Descriptors. SAR and QSAR in Environmental Research 11:5-6, pages 419-452.
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Articles from other publishers (21)

Lorentz Jäntschi. (2022) Postface for Applied Designs in Chemical Structures with High Symmetry. Symmetry 14:10, pages 2044.
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Subhabrata Majumdar, Subhash C. Basak, Claudiu N. Lungu, Mircea V. Diudea & Gregory D. Grunwald. (2019) Finding Needles in a Haystack: Determining Key Molecular Descriptors Associated with the Blood‐brain Barrier Entry of Chemical Compounds Using Machine Learning. Molecular Informatics 38:8-9, pages 1800164.
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Dusanka Janezic, Ante Milicevic, Sonja Nikolic & Nenad Trinajstic. 2015. Graph-Theoretical Matrices in Chemistry. Graph-Theoretical Matrices in Chemistry i xiv .
Alexandru T. Balaban. 2009. Encyclopedia of Complexity and Systems Science. Encyclopedia of Complexity and Systems Science 1 31 .
Stephen J. Barigye, Yovani Marrero‐Ponce, Yoan Martínez‐López, Francisco Torrens, Luis Manuel Artiles‐Martínez, Ricardo W. Pino‐Urias & Oscar Martínez‐Santiago. (2012) Relations frequency hypermatrices in mutual, conditional, and joint entropy‐based information indices. Journal of Computational Chemistry 34:4, pages 259-274.
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Viviana Consonni & Roberto Todeschini. 2012. Statistical Modelling of Molecular Descriptors in QSAR/QSPR. Statistical Modelling of Molecular Descriptors in QSAR/QSPR 111 147 .
Viviana Consonni & Roberto Todeschini. 2010. Recent Advances in QSAR Studies. Recent Advances in QSAR Studies 29 102 .
Roberto Todeschini & Viviana Consonni. 2009. Molecular Descriptors for Chemoinformatics. Molecular Descriptors for Chemoinformatics 1 241 .
Alexandru T. Balaban. 2009. Encyclopedia of Complexity and Systems Science. Encyclopedia of Complexity and Systems Science 2196 2215 .
Harish Dureja & A. K. Madan. (2007) Topochemical models for the prediction of poly(ADP-ribose) polymerase inhibitory activity of indole-1-ones. Medicinal Chemistry Research 16:1, pages 15-27.
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Vipin Kumar & A. K. Madan. (2007) Predicting anti-allergic activity of 4-oxopyrimido [4,5-b]quinolines: Computational approach using topochemical indices. Medicinal Chemistry Research 16:2, pages 88-99.
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VIPIN KUMAR & A. K. MADAN. (2011) TOPOLOGICAL MODEL FOR THE PREDICTION OF ALPHA-1 ADRENOCEPTOR ANTAGONISTIC ACTIVITY OF ARYLPIPERAZINES. Journal of Theoretical and Computational Chemistry 03:02, pages 245-255.
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Ovidiu Ivanciuc & Alexandru T. Balaban. 2002. Encyclopedia of Computational Chemistry. Encyclopedia of Computational Chemistry.
Ovidiu Ivanciuc, Teodora Ivanciuc, Douglas J. Klein, William A. Seitz & Alexandru T. Balaban. (2000) Wiener Index Extension by Counting Even/Odd Graph Distances. Journal of Chemical Information and Computer Sciences 41:3, pages 536-549.
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Ovidiu Ivanciuc. (2000) QSAR Comparative Study of Wiener Descriptors for Weighted Molecular Graphs. Journal of Chemical Information and Computer Sciences 40:6, pages 1412-1422.
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Roberto Todeschini & Viviana Consonni. 2000. Handbook of Molecular Descriptors. Handbook of Molecular Descriptors 524 667 .
Stavros L. Taraviras, Ovidiu Ivanciuc & Daniel Cabrol-Bass. (2000) Identification of Groupings of Graph Theoretical Molecular Descriptors Using a Hybrid Cluster Analysis Approach. Journal of Chemical Information and Computer Sciences 40:5, pages 1128-1146.
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Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass & Alexandru T. Balaban. (2000) Comparison of Weighting Schemes for Molecular Graph Descriptors:  Application in Quantitative Structure−Retention Relationship Models for Alkylphenols in Gas−Liquid Chromatography. Journal of Chemical Information and Computer Sciences 40:3, pages 732-743.
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Ovidiu Ivanciuc, Teodora Ivanciuc, Daniel Cabrol-Bass & Alexandru T. Balaban. (2000) Evaluation in Quantitative Structure−Property Relationship Models of Structural Descriptors Derived from Information-Theory Operators. Journal of Chemical Information and Computer Sciences 40:3, pages 631-643.
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Ovidiu Ivanciuc, Stavros L. Taraviras & Daniel Cabrol-Bass. (1999) Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure. Journal of Chemical Information and Computer Sciences 40:1, pages 126-134.
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Ovidiu Ivanciuc, Teodora Ivanciuc & Alexandru T. Balaban. (1998) Design of Topological Indices. Part 10. Parameters Based on Electronegativity and Covalent Radius for the Computation of Molecular Graph Descriptors for Heteroatom-Containing Molecules. Journal of Chemical Information and Computer Sciences 38:3, pages 395-401.
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