Fundamentals of Molecular Similarity: (Mathematical and Computational Chemistry)

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.

Table of Contents:
1. Prediction of Boiling Points of Organic Compounds from Molecular Descriptors by Using Backpropagation Neural Network.- 2. Some Relationships between Molecular Energy-Topology and Symmetry.- 3. Database Organization and Similarity Searching with E-State Indices.- 4. Similarity Searching in Chemical Databases Using Molecular Fields and Data Fusion.- 5. Topological Pharmacophore Description of Chemical Structures Using Mab-Force-Field-Derived Data and Corresponding Similarity Measures.- 6. Dissimilarity Measures: Introducing a Novel Methodology.- 7. Quantum-Mechanical Theory of Atoms in Molecules: A Relativistic Formulation.- 8. Topological Similarity of Molecules and the Consequences of the Holographic Electron Density Theorem, an Extension of the Hohenberg-Kohn Theorem.- 9. Quantum Chemical Reactivity: Beyond the Study of Small Molecules.- 10. Partitioning of Free Energies of Solvation into Fragment Contributions: Applications in Drug Design.- 11. Confronting Modern Valence Bond Theory with Momentum-Space Quantum Similarity and with Pair Density Analysis.- 12. Quantum Molecular Similarity: Theory and Applications to the Evaluation of Molecular Properties, Biological Activities and Toxicity.- 13. Self-Organizing Molecular Field Analysis (Somfa): A Tool for Structure-Activity Studies.- 14. Similarity Analysis of Molecular Interaction Potential Distributions. The Mipsim Software.