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.
Table of Contents
1. No-Free-Lunch Molecular Descriptor in QSAR and QSPR 2. The Graph Description of Chemical Structures 3. Matrices and Structural Descriptors Computed from Molecular Graph Distances 4. Molecular Connectivity Chi Indices for Database Analysis and Structure-Property Modeling 5. Novel Strategies in the Search of Topological Indices 6. The Electrotopological State: Structure Modeling for QSAR and Database Analysis 7. Autocorrelation Descriptors for Modeling (Eco)Toxicological Endpoints 8. A Hierarchical Approach to the Development of QSAR Models Using Topological, Geometrical and Quantum, Chemical Parameters 9. Algorithms and Software for the Computation of Topological Indices and Structure-Property Models
Devillers, James; Balaban, Alexandru T