Fundamentals of Molecular Similarity

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. Language: English