Fundamentals of Molecular Similarity (Hardcover, 2001)

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.