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
* Reflects the rich experience of the authors as developers of the
* Provides a first-hand account of the origins and use of this new
* Includes E-Calc software on CD-ROM for hands-on experience with
* Offers strategies for drug design
Academic Press Inc
|Country of origin:
Lemont B. Kier
• Lowell H. Hall
||Electronic book text
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