Use of self-avoiding paths for characterization of molecular graphs with multiple bonds

Randić, Milan; Brissey, Gregory M.; Spencer, Robert B.; Wilkins, Charles L.

doi:10.1016/0097-8485(80)85006-6

Cited by 27 publications

(4 citation statements)

References 18 publications

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“…This approach is the most successful and widespread scheme currently in use in graph theoretical QSPR studies. On the other hand, Randić has considered the sequences of path numbers, , self -avoiding paths, , random walks, weighted path numbers, , and basic graphs 15 as approaches in composing atomic or molecular codes to be used in QSPR, QSAR, and molecular similarity studies.…”

Section: Introductionmentioning

confidence: 99%

Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Estrada

1996

J. Chem. Inf. Comput. Sci.

247

170

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A novel graph theoretical invariant based on the spectral moments of the edge adjacency matrix (E) is proposed. Spectral moments of the E matrix are used to describe seven physical properties of alkanes. All the regression models found are very significant from the statistical point of view. The spectral moments are expressed as linear combinations of the different structural fragments of the molecular graph. The use of the substructural approach for the description of seven physical properties of alkanes is also proved. The results obtained are interpreted in term of structural features of molecules. † Dedicated to Professor Milan Randic ´for his many contributions to Chemical Graph Theory.

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Section: Introductionmentioning

confidence: 99%

Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Estrada

1996

J. Chem. Inf. Comput. Sci.

247

170

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“…These vectors can be built by using different graph invariants that produce sequences of numbers with structural information about the molecular graph. Among the invariants that produce sequences of numbers we can mention the spectra of the vertex-adjacency matrix, 7 the count of path numbers in the graph, 8 the number of self-avoiding paths, 9 random walks, 10 self-returning walks, 11 basic graphs, 12 etc.…”

Section: Introductionmentioning

confidence: 99%

Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications

Estrada

1997

J. Chem. Inf. Comput. Sci.

157

114

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A novel substructural approach to structure-property and structure-activity relationships studies is proposed. The method is based on the computation of spectral moments of the edge-weighted adjacency matrix. In the present work, bond distances are used as bond weights in the diagonal entries of edge matrix. Spectral moments of the edge-weighted adjacency matrix are expressed in terms of structural fragments present in molecules via algebraic expressions. Boiling points of 58 alkyl halides were well described by the present approach, and this property was expressed as a linear combination of structural fragments of the studied molecules. QSAR applications of the novel approach are explored by studying the antifungal activity of benzyl alcohols. An equation expressing contributions of each substituent in benzyl alcohols to the antifungal activity is obtained. The methodology proposed here permits the rational design of novel compounds with improved activity, which is illustrated for benzyl alcohol derivatives.

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“…Such facilities have been a factor in holding editorial staff turnover to only a few percentage points annually. This is a great asset because initial CAS training for a new Ph.D. scientist requires [12][13][14][15][16][17][18] months, a significant investment.…”

mentioning

confidence: 99%

Atom pairs as molecular features in structure-activity studies: definition and applications

Carhart¹,

Smith²,

Venkataraghavan³

1985

J. Chem. Inf. Comput. Sci.

879

736

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Use of self-avoiding paths for characterization of molecular graphs with multiple bonds

Cited by 27 publications

References 18 publications

Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Spectral Moments of the Edge Adjacency Matrix in Molecular Graphs. 1. Definition and Applications to the Prediction of Physical Properties of Alkanes

Spectral Moments of the Edge-Adjacency Matrix of Molecular Graphs. 2. Molecules Containing Heteroatoms and QSAR Applications

Atom pairs as molecular features in structure-activity studies: definition and applications

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