Molecular Structure Description: The Electrotopological State

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9780124065550: Molecular Structure Description: The Electrotopological State

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

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From the Back Cover:

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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