Molecular Structure Description: The Electrotopological State - Rilegato

Kier, Lemont B.; Hall, Lowell H.

Rilegato

ISBN 10: 0124065554 ISBN 13: 9780124065550

Casa editrice: Academic Pr, 1999

Riassunto

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

Su questo libro

Recensione:

"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

L'autore:

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.

Su questa edizione

• Editore: Academic Pr
• Data di pubblicazione: 1999
• ISBN 10: 0124065554
• ISBN 13: 9780124065550
• Rilegatura: Copertina rigida
• Numero edizione: 1
• Numero di pagine: 288