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.
* Reflects the rich experience of the authors as developers of the E-state method
* Provides a first-hand account of the origins and use of this new paradigm
* Includes E-Calc software on CD-ROM for hands-on experience with the method
* Offers strategies for drug design
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The Electrotopological State is a new approach to defining key structural features of a molecule in drug design. Combining both electronic and topological attributes, the E-state index facilitates the development of a structure-activity model, the definition of a pharmacophore, and the search through a database for similar or dissimilar compounds. The background for the method, the concept of the intrinsic state, and the E-state index as a function of the atom or group within the field of all atoms in a molecule are all described in this primer for a new structure paradigm. Software on the bundled CD-ROM allows the reader to compute and display the E-state indices for molecules, while examples in the book illustrate strategies that can be used in drug research.About the Author:
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.
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Book Description Academic Press, 1999. Book Condition: New. Brand New, Unread Copy in Perfect Condition. A+ Customer Service! Summary: 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. Bookseller Inventory # ABE_book_new_0124065554
Book Description Academic Press, 1999. Hardcover. Book Condition: New. book. Bookseller Inventory # 0124065554
Book Description Academic Press, 1999. Hardcover. Book Condition: New. Bookseller Inventory # DADAX0124065554
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Book Description Elsevier. Book Condition: New. pp. 286. Bookseller Inventory # 7424223