Molecular structure description
Subtitle: the electrotopological state
By: Lemont B. Kier, Lowell H. Hall.
Contributors: Hall, Lowell H., 1937-
Publisher: Academic Press
Published: 1999
Place of publication: San Diego
Language: eng
Number of pages: 245
Subjects: Drugs -- Structure-activity relationships.; Drugs -- Design.
Description: 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.
Notes: Includes bibliographical references and index.
System requirements: Microsoft Windows 95, Windows NT version 4.0 or higher, Microsoft Windows 98; at least 16 MB RAM.