ENGLISH

Topological Indices and Related Descriptors in QSAR and QSPR

By James Devillers (editor) , Alexandru T Balaban (editor)

Book information

Publisher
CRC Press
Year
2000
ISBN
9056992392, 9789056992392
Language
english
Format
PDF
Filesize
37 MB (38413398 bytes)
Pages
811\822
Time added
2020-08-30 18:04:10

Description

Topological Indices and Related Descriptors in QSAR and QSPR 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 QSPR in the pharmaceutical, applied chemical, and environmental sciences. It is also suitable for use as a supplementary textbook on related graduate level courses. Preface Contributors 1. No-Free-Lunch Molecular Descriptors in QSAR and QSPR • J. Devillers 2. Historical Development of Topological Indices • A.T. Balaban and O. Ivanciuc 3. The Graph Description of Chemical Structures • O. Ivanciuc and A.T. Balaban 4. Vertex- and Edge-Weighted Molecular Graphs and Derived Structural Descriptors • O. Ivanciuc, T. Ivanciuc, and A.T. Balaban 5. Matrices and Structural Descriptors Computed from Molecular Graph Distances • O. Ivanciuc and T. Ivanciuc 6. The Detour Matrix and the Detour Index • S. Nikolić, N. Trinajstić, and Z. Mihalić 7. Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling • L.H. Hall and L.B. Kier 8. Overall Connectivity and Topological Complexity: A NewTool for QSPR/QSAR • D. Bonchev 9. Novel Strategies in the Search of Topological Indices • E. Estrada 10. The Kappa Indices for Modeling Molecular Shape and Flexibility • L.B. Kier and L.H. Hall 11. The Electrotopological State: Structure Modeling for QSAR and Database Analysis • L.B. Kier and L.H. Hall 12. Information Theoretic Indices of Neighborhood Complexity and their Applications • S.C. Basak 13. Autocorrelation Descriptors for Modeling (Eco)Toxicological Endpoints • J. Devillers 14. DARC Site Topological Correlations: Ordered Structural Descriptors and Property Evaluation • J.E. Dubois, J.P. Doucet, A. Panaye, and B.T. Fan 15. A Hierarchical Approach to the Development of QSAR Models Using Topological, Geometrical and Quantum Chemical Parameters • S.C. Basak, B.D. Gute, and G.D. Grunwald 16. Molecular Graph Descriptors Used in Neural Network Models • O. Ivanciuc 17. Algorithms and Software for the Computation of Topologica lIndices and Structure-Property Models • O. Ivanciuc and J. Devillers Index

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