Topological Indices and Related Descriptors in QSAR and QSPARJames Devillers, Alexandru T Balaban CRC Press, 9 mar 2000 - 811 pagine Topological Indices and Related Descriptors in QSAR and QSPAR reviews the state of the art in this field and highlights the important advances in the generation of descriptors calculated directly from the structure of molecules. This long-awaited comprehensive book provides all the necessary information to calculate and use these descriptors for deriving structure-activity and structure-property relationships. Written by leading experts in the field, this book discusses the physicochemical significance, strengths, and weaknesses of these indices and presents numerous examples of applications. This book will be a valuable reference for anyone involved in the use of QSAR and QSPAR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses. |
Sommario
Historical Development of Topological Indices | 31 |
The Graph Description of Chemical Structures | 59 |
Matrices and Structural Descriptors Computed from Molecular | 221 |
The Detour Matrix and the Detour Index | 303 |
A | 361 |
Novel Strategies in the Search of Topological Indices | 403 |
The Kappa Indices for Modeling Molecular Shape and Flexibility | 455 |
Structure Modeling for QSAR | 491 |
Information Theoretic Indices of Neighborhood Complexity | 563 |
Autocorrelation Descriptors for Modeling EcoToxicological | 595 |
Ordered Structural | 613 |
A Hierarchical Approach to the Development of QSAR Models | 675 |
Molecular Graph Descriptors Used in Neural Network Models | 697 |
Algorithms and Software for the Computation of Topological | 779 |
| 805 | |
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Topological Indices and Related Descriptors in QSAR and QSPR James Devillers,Alexandru T Balaban Anteprima limitata - 2000 |
Parole e frasi comuni
acyclic adjacency matrix algorithm alkanes analysis aromatic atom type autocorrelation Balaban Basak boiling points Bonchev bonds calculated carbon atoms characteristic polynomial Chem chemical graph chemical shifts chemical structure chemistry coefficients complexity compounds Comput connectivity indices correlation corresponding counts cyclic database defined derived detour matrix distance matrix Diudea E-State indices E-State values electronegativity electronic electrotopological elements encoded equation Figure fragment graph G graph invariants Graph Theory Gutman heteroatoms Hosoya hydrocarbons hydrogen atoms input isomers Ivanciuc Kier layer linear Math method MLF network molecular connectivity molecular descriptors molecular graph molecular structure molecule neural networks neurons Nikolić obtained pairs parameters path prediction presented properties QSAR QSAR and QSPR QSAR models QSPR quantitative Quantitative Structure-Activity Relationships quantum Randić reciprocal distance matrix represents resistance distance structural descriptors subgraphs substituent Szeged Table topological indices toxicity Trinajstić valence vector vertex degrees vertex invariants vertices weighting scheme Wiener index
Brani popolari
Pagina 693 - Mode of action and the assessment of chemical hazards in the presence of limited data: Use of structure activity relationships (SAR) under TSCA Section 5.