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Molecular Structure Description - The Electrotopological State (Electronic book text)
Molecular Structure Description - The Electrotopological State (Electronic book text): Lemont B. Kier, Lowell H. Hall
Molecular Structure Description - The Electrotopological State (Electronic book text): Lemont B. Kier, Lowell H. Hall

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Molecular Structure Description - The Electrotopological State (Electronic book text)

Lemont B. Kier, Lowell H. Hall

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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.
Key Features
* 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

General

Imprint: Academic Press Inc
Country of origin: United States
Release date: May 1999
Authors: Lemont B. Kier • Lowell H. Hall
Format: Electronic book text
Pages: 286
ISBN-13: 978-0-08-057345-8
Barcode: 9780080573458
Categories: Promotions
Books
LSN: 0-08-057345-2

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