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 ...
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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
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Seller's Description:
Very Good in Printed Boards jacket. 8vo-over 7¾"-9¾" tall. 245 pp. Tightly bound. One corner lightly bumped. Text is free of markings. No ownership markings. Printed boards show light shelf rubbing. Published without dust jacket. Note: Contains CD-ROM.
