Molecular Structure Description: The Electrotopological State

Preface. Forward. Introduction. The General Problem. What Is Structure? Aspects of Atom Level Description. Summary. A Look Ahead. The Electrotopological State. The Molecule as a Complex System. Atom Information Fields. The Intrinsic State of an Atom. The Graph Representation of a Molecule. The Atom Representation. The Intrinsic State Algorithm. Higher Quantum Level Atoms. Field Influences on the Intrinsic State. Sample Calculations. Influence of Structure change of E-State Values. Calculation Exercises. Summary. A Look Ahead. Significance and Interpretations of the E-State Indices. The Intrinsic State Values. Comparison of the E-State Values with Other Indices. The E-State Spectrum Significance. The E-State and Free Valence. Summary. A Look Ahead. Extended Forms of the E-State. Specific Consideration of Hydrogen. The E-State as a Three-Dimensional Field. Molecular Group Polarity Index. The Atom Type E-State Indices. Summary. A Look Ahead. Strategies for Use of the E-State. Experimental Design. Preliminary Data Analysis. Topological Superposition Strategy. Data Selection and Manipulation. Structure Data Input. Calculation of Tautomers and Equivalent Atoms. Consideration of Types of Indices. Use of Orthoganalization of a Set of Indices: Antagonism of Adrenalin by 2-Bromo-2-phenethylamines. Illustration of the Partial Least Squares Method: Flavone Derivatives as HIV-1 Integrase Inhibitors. Artificial Neural Networks: Solubility of HIV Reverse Transcriptase Inhibitors. Summary. A Look Ahead. Similarity and Database Applications. Introduction. Similarity. The E-State Information Field. Characterization of E-State Space. Functional Group Description in Parameter Space. The Quantitation of Molecular Fragments. Organization of Database Subsets. Diversity. Virtual Screening. Exercises. Summary. A Look Ahead. Structure-Activity Studies: Atom-Level Indices. The Structure-Activity Paradigm. Inhibition of Monoamine Oxidase by Hydrazides. Odor Threshold of Alkylpyrazines. Xanthine Inhibitors of Adenosine A1. Benzimidazoles as Flu Virus Inhibitors. The binding of Barbiturates to Cyclodextrin. Imidazole Inhibitors of Thromboxane Synthase. The Binding of Salicylamides. Summary. A Look Ahead. Structure-Activity Studies: Mixed Indices. Analyses With Mixed Indices. Reaction of the OH Radical with CFCs. 5-HT2 Binding of Phenylisopropylamines. Opiate Receptor Activity of Fentanyl-like compounds. E-State and Bimolecular Encounter Parameters. Dopamine Receptor Ligands. Carboquinones as Antileukemic Agents. Toxicity of Amide Herbicides. Aqueous Solubility of Drug Molecules Using Artificial Neural Networking. Direct QSAR Modeling of Percent Effect Data. Summary. A Look Ahead. Structure-Activity Studies: Atom Type Indices. Use of Atom Type Indices. Toxicity of Substituted Benzenes to Fathead Minnows. Boiling Point and Critical Temperature of a Set of Heterogeneous Compounds. Boiling Point of a Set of 372 Polychloroalkanes, Alcohols and Alkanes. Summary. A Look Ahead. Future Directions for E-State Studies. Group E-State Indices. An Iterative E-State. Higher Dimensional E-State Calculations. Parameterizing the Onium Group. Electrotopological State Index for Bonds and Bond Types. Summary. A Look Ahead.