Fundamentals of Molecular Similarity

1. Front Matter

   Pages i-xxx

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2. Prediction of boiling points of organic compounds from molecular descriptors by using backpropagation neural network

   • G. Espinosa, A. Arenas, Francesc Giralt

   Pages 1-10

3. Some Relationships between Molecular Energy-Topology and Symmetry

   • J. Gálvez, R. García-Domenech, J. V. de Julián-Ortiz

   Pages 11-31

4. Database Organization and Similarity Searching with E-State Indices

   • Lemond B. Kier, Llowell H. Hall

   Pages 33-49

5. Similarity Searching In Chemical Databases Using Molecular Fields And Data Fusion

   • Peter Willett

   Pages 51-66

6. Topological Pharmacophore Description of Chemical Structures using MAB-Force-Field-Derived Data and Corresponding Similarity Measures

   • Paul R. Gerber

   Pages 67-81

7. Dissimilarity Measures: Introducing a Novel Methodology

   • Guido Sello

   Pages 83-99

8. Quantum-Mechanical Theory of Atoms in Molecules: A Relativistic Formulation

   • Jerzy Cioslowski, Jacek Karwowski

   Pages 101-112

9. Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem

   • Paul G. Mezey

   Pages 113-124

10. Quantum Chemical Reactivity: Beyond the Study of Small Molecules

    • J. M. Bofill, J. M. Anglada, E. Besalú, R. Crehuet

    Pages 125-141

11. Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design

    • J. Muñoz, X. Barril, F. J. Luque, J. L. Gelpí, M. Orozco

    Pages 143-168

12. Confronting modern valence bond theory with momentum-space quantum similarity and with pair density analysis

    • David L. Cooper, Neil L. Allan, Peter B. Karadakov

    Pages 169-185

13. Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity

    • Ramon Carbó-Dorca, Lluís Amat, Emili Besalú, Xavier Gironés, David Robert

    Pages 187-320

14. Self-Organizing Molecular Field Analysis (SOMFA): A Tool for Structure-Activity Studies

    • P. J. Winn, D. D. Robinson, W. G. Richards

    Pages 321-332

15. Similarity Analysis of Molecular Interaction Potential Distributions. The MIPSIM Software

    • F. Sanz, M. De Càceres, J. Villà

    Pages 333-338

16. Back Matter

    Pages 339-341

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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.

• chemical structure
• databases
• quantum chemistry
• structure
• ecotoxicology

• University of Girona, Girona, Catalonia, Spain

  Ramon Carbó-Dorca, Xavier Gironés

• University of Saskatchewan, Saskatoon, Canada

  Paul G. Mezey

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