In recent years the fundamental concepts and applied methodologies of molecular similarity analysis have experienced a revolutionary development.
Motivated by the increased degree of understanding of elementary molecular properties on the levels ranging from fundamental quantum chemistry to the complex interactions of biomolecules, and aided by the spectacular progress in computer technology and access to computer power, the area has opened up to many new ideas and new approaches.
This book covers topics in quantum similarity approaches, electron density shape analysis methods, and it provides better theoretical understanding of molecular similarity. Additionally, quantitative shape analysis, especially activity relations (QShAR) and the prediction of the pharmacological or toxicological effects of molecules in the related context of quantum QSAR (QQSAR).
This volume written by the experts in the various subfields of molecular similarity, provides a collection of the most recent ideas, advances, and methodologies. It is the hope of the Editors that by representing these topics within a single volume, the readers will find a balanced overview of the status of the field. We also hope that the book will serve as a tool for selecting and assessing the best approach for various new types of problems of molecular similarity that may arise and it will provide a set of easy references for further studies and applications.

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nexusstc/Fundamentals of Molecular Similarity/e1a27d9fa1135531a923f1fd50b27216.pdf

zlib/Chemistry/G. Espinosa, A. Arenas, Francesc Giralt (auth.), Ramon Carbó-Dorca, Xavier Gironés, Paul G. Mezey (eds.)/Fundamentals of Molecular Similarity_2250435.pdf

Ramon Carbó-Dorca, Paul G. Mezey, Ramón Carbó

Ramón Carbó; Xavier Gironés; Paul G Mezey

Springer London, Limited

Springer Nature

Kluwer/Plenum

Mathematical and computational chemistry, Boston, MA, 2001

Mathematical and computational chemistry, New York, ©2010

Mathematical and computational chemistry, New York, 2011

Softcover reprint of hardcover 1st ed. 2001, 2010

United States, United States of America

Springer Nature, New York, NY, 2013

1, 20130417

lg1081471

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Front Matter....Pages i-xxx
Prediction of boiling points of organic compounds from molecular descriptors by using backpropagation neural network....Pages 1-10
Some Relationships between Molecular Energy-Topology and Symmetry....Pages 11-31
Database Organization and Similarity Searching with E-State Indices....Pages 33-49
Similarity Searching In Chemical Databases Using Molecular Fields And Data Fusion....Pages 51-66
Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures....Pages 67-81
Dissimilarity Measures: Introducing a Novel Methodology....Pages 83-99
Quantum-Mechanical Theory of Atoms in Molecules: A Relativistic Formulation....Pages 101-112
Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem....Pages 113-124
Quantum Chemical Reactivity: Beyond the Study of Small Molecules....Pages 125-141
Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design....Pages 143-168
Confronting modern valence bond theory with momentum-space quantum similarity and with pair density analysis....Pages 169-185
Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity....Pages 187-320
Self-Organizing Molecular Field Analysis (SOMFA): A Tool for Structure-Activity Studies....Pages 321-332
Similarity Analysis of Molecular Interaction Potential Distributions. The MIPSIM Software....Pages 333-338
Back Matter....Pages 339-341

Mathematical and Computational Chemistry
Erscheinungsdatum: 03.12.2010

2013-12-12