Molecular Structure Description
The Electrotopological State
Published on 3. June 1999
Book
Hardback
286 pages
978-0-12-406555-0 (ISBN)
Description
The entire thrust of industrial drug research is now directed toward the use of predictive methods and strategies to reduce the number of compounds made and tested. Furthermore, these theoretical/computational methods are increasingly part of a general approach to chemical problems. Among non-empirical structure indices, the electrotopological state of atoms in a molecule is a new paradigm, providing a descriptor of intermolecular interactions at submolecular sights that is easy to calculate and information-rich. One of the authors (Hall) has included the E-state in his widely used MOLCONN computer program. Tripos has incorporated this index as an optional module for structure-activity analyses using a new Web-based tool called CHEMenlighten.
Reviews / Votes
"Monty Keir and Lowell Hall are very well known to the ASAR and QSPR communities for their pioneering and tireless efforts to relate essentially all types of biological and physiochemical properties to graph-theoretic descriptions of molecular structure. ...presents the definition and numerous applications of a relatively new class of atomic descriptors that they call 'electrotopological state indices', abbreviated 'E-state indices'. The book starts wth basic concepts of molecular topological indices, then quickly presents the concept of E-state atomic indices, and finally illustrates and extends that concept with numerous examples selected from the literature. ...provides an excellent and timely introduction..."--JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol. 122, No. 26, 2000
More details
Language
English
Place of publication
San Diego
United States
Publishing group
Elsevier Science Publishing Co Inc
Target group
Professional and scholarly
Graduate students and industrial scientists in the medicinal/ pharmaceutical, computational chemistry, chemical toxicology, and biological sciences fields, and academic researchers pursuing work in various areas of molecular design and the understanding of molecular influence on biological phenomena.
Dimensions
Height: 229 mm
Width: 152 mm
Weight
620 gr
ISBN-13
978-0-12-406555-0 (9780124065550)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Persons
Lemont B. Kier has been honored as a Fellow of the Academy of Pharmaceutical Sciences, a Fellow of the American Association of Pharmaceutical Sciences, and as Chair of Honor at the University of Lausanne, Switzerland. He has published over 200 articles in 50 scientific journals, in addition to authoring or co-authoring five books. He received Ph.D. in Medicinal Chemistry from the University of Minnesota. He is currently a professor of Medicinal Chemistry at the Virginia Commonwealth University in Richmond, Virginia. Lowell H. Hall received the Teacher of the Year Award from Eastern Nazarene College in Quincy, Massachusetts, and the Distinguishing Teaching Assistant Award at The Johns Hopkins University from the Lindback Foundation. He has written 90 articles in 25 scientific journals, as well as five book chapters and authored or co-authored four books. He received his MS and Ph.D. in Physical Chemistry from The Johns Hopkins University. He is currently a professor of Chemistry at Eastern Nazarene College.
Content
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.