Overview

Similarities in chemical reactivity depend on molecular properties, and are ultimately dependent on the similarities of electronic structures. Fundamentally, quantum chemical similarities are manifested in similarities of molecular behaviour. This book covers both the quantum chemical origins and the methods of phenomenological descriptions of molecular similarity. The emphasis on reactivity is a unique feature. The exposition of computational methods and the prediction of reactivities, as well as the description of actual computer programs constitute important aspects of the book. Specific applications in drug design and techniques for the interpretation of the roles of functional groups in reactivity are of interest in molecular engineering. The selection of topics provides a detailed and balanced introduction to the field of similarity-based assessment of chemical reactivity. For researchers and graduate students in both fundamental chemistry and applied fields, such as biochemistry, pharmacology and drug design.

Full Product Details

Author:   Ramon Carbó-Dorca
Publisher:   Springer
Imprint:   Springer
Edition:   Softcover reprint of hardcover 1st ed. 1995
Volume:   14
Dimensions:   Width: 15.50cm , Height: 1.70cm , Length: 23.50cm
Weight:   0.510kg
ISBN:  

9789048145096

ISBN 10:   9048145090
Pages:   324
Publication Date:   08 December 2010
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Out of stock  
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Table of Contents

Section A: Quantum Chemical Foundation.- Theoretical Foundation of Quantum Molecular Similarity.- Molecular Similarity and Momentum Space.- Molecular Similarity Measures for Assessing Reactivity.- Electron Density Approximations for the Rapid Evaluation of Quantum Molecular Similarity Measures.- Section B: Computational Methods.- General Suggestions and Applications of Quantum Molecular Similarity Measures from ab initio Fitted Electron Densities.- Quantitative Measurement of Molecular Similarity Using Shape Descriptors.- PROTEP: A Program for Graph-Theoretical Similarity Searching of the 3-D Structures in the Protein Data Bank.- 3D Molecular Similarity Modelling in Computational Drug Design.- Application of Adaptive Mixture of Local Neural Networks in Chemistry. Prediction and Classification of Resonance and Inductive Effects of Substituents.- Section C: Phenomenological Approaches.- A Proven Performer in the Similarity Stakes.- Graph Theoretical Approach to Structural Changes in Chemistry.- Detection of the Largest Patterns Common to a Set of Molecules, Using 2D Graphs and 3D Skeletons.- A Proposal Toward the Identification of Substructure Electronic Similarity.- Study of the Root Mean Square Deviations of Bond Lengths, Bond Angles and Torsional Angles as a Measure of Molecular Similarities.- Molecular Similarity and LFER.- Evaluation of Molecular Similarity Using Topological Fragment Spectra.

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