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Topological Indices and Related Descriptors in QSAR and QSPR
1. No-Free-Lunch Molecular Descriptor in QSAR and QSPAR 2. The Graph Description of Chemical Structures 3. Matrices and Structural Descriptors Computed from Molecular Graph Distances 4. MolecularExpand
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Highly discriminating distance-based topological index
Abstract A new topological index J (based on distance sums s i as graph invariants) is proposed. For unsaturated or aromatic compounds, fractional bond orders are used in calculating s i . TheExpand
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Aromaticity as a cornerstone of heterocyclic chemistry.
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Topological indices for structure-activity correlations
This chapter deals with the description of the main topological indices and of related indicatros for molecular constitution used in structure-activity relationships (QSAR). The topological indicesExpand
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Graphical representation of proteins.
6.8. Protein Profiles 823 7. Spectrum-like Representation of Proteins 824 8. Graphical Approach to Protein Alignment 825 9. Nongraphical Representation of Proteins 828 9.1. Representation of ProteinsExpand
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Applications of graph theory in chemistry
  • A. Balaban
  • Mathematics, Computer Science
  • J. Chem. Inf. Comput. Sci.
  • 1 August 1985
Graph theoretical (GT) applications in theoretical chemistry underwent a dramatic revival lately . Expand
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Topological indices based on topological distances in molecular graphs
Three new distance—based topological indices are described; two of them, D and D1 (mean distance topological indices, for any graphs, and for acyclic graphs, respectively) have a modestExpand
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From chemical topology to three-dimensional geometry
From Chemical Graphs to 3D Molecular Modeling A.T. Balaban. Descriptors of Molecular Shape in 3D P.G. Mezey. Algorithms for 3D Molecular Design and Applications to QSAR O. Mekenyan, G. Veith. Use ofExpand
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Prediction of Mutagenicity of Aromatic and Heteroaromatic Amines from Structure: A Hierarchical QSAR Approach
We have used a hierarchical approach to develop class-specific quantitative structure-activity relationship (QSAR) models for the prediction of mutagenicity of 95 aromatic and heteroaromatic amines. Expand
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