Molecular Connectivity in Chemistry and Drug Research

PrefaceAcknowledgmentsChapter One Structure and Properties I. Structural Influences on Physicochemical Properties II. Applications of Structure Definition III. The Chemical Bond Model IV. Additive and Constitutive Properties V. The Need for Quantitative Molecular Connectivity VI. Conclusion ReferencesChapter Two Elements of Graph Theory and Topological Indices I. Definitions and Terms in Graph Theory II. Some Relationships in Graph Theory III. The Topological Matrix IV. Use of the Topological Matrix in Chemistry V. Search for a Topological Index VI. Evaluation of Topological Methods of Structure Representation ReferencesChapter Three Molecular Connectivity I. Analysis of the Randić Scheme as Originally Proposed II. Formal Exposition of the Connectivity Method III. Enumeration and Evaluation of mXt Indices IV. Further Development of the Connectivity Method Symbols ReferencesChapter Four Molecular Properties and Connectivity I. Heat of Atomization and Formation II. Molar Refraction and Molar Polarizability III. Gas Equation Empirical Constants IV. Diamagnetic Susceptibility V. Summary ReferencesChapter Five Molar Properties and Molecular Connectivity I. Intermolecular Forces Influenced by Intrinsic Structure II. Heat of Vaporization III. Boiling Point IV. Liquid Density V. Water Solubility of Organic Liquids VI. Partition Coefficient VII. Summary ReferencesChapter Six Connectivity and Nonspecific Biological Activity I. Drug-Receptor Phenomena II. Anesthetic Gases III. Nonspecific Local Anesthetic Activity IV. Nonspecific Narcotic Activity V. The Question of Nonspecific Drug Action ReferencesChapter Seven Substituent Group Structure-Activity Relationships I. Alcohol Narcosis of Barnacle Larvae II. Cytochrome Conversion by Phenols III. Enzyme Inhibitors IV. Microbial Inhibition V. Vapor Toxicities VI. Sweet-Tasting Nitroanilines VII. Summary ReferencesChapter Eight Multiple Chi Terms Relating to Biological Activity I. The Parabolic Relationship and Partition Coefficient II. The Use of a Quadratic Expression in Chi III. Alternative to Quadratic Expressions in SAR IV. Summary ReferencesChapter Nine Use of Physical Property Terms with Connectivity Functions I. Inhibition of Aspergilus niger II. The Toxicity of Diethyl Phenyl Phosphates III. Inhibition of A. niger by Substituted Phenols IV. Chlorosis in Lemna minor by Phenols V. Inhibition of T. mentagrophytes VI. Summary ReferencesChapter Ten Reflections on the Nature and Future of Connectivity I. The Formulation of χ II. Interpretation of χ Terms III. Comparison of Shape Characteristics IV. Challenging Problems V. Future Work VI. Approaches to the Use of Connectivity in Drug Design VII. Final Summary ReferencesAppendix A I. Tables of mχt Terms II. Calculation of 1χv values from 1χ III. Sample Calculation of 1χv from Tables I and II Using the S Terms from Tables III-VI IV. Calculation of 1χ from 1χv for Substituted Benzenes and Related Compounds V. Sample Calculations of 1χ from 1χvAppendix ΒIndex