Record Display for the EPA National Library Catalog
RECORD NUMBER: 47 OF 63Main Title | Molecular structure description : the electrotopological state / | |||||||||||
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Author | Kier, Lemont B. | |||||||||||
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Publisher | Academic Press, | |||||||||||
Year Published | 1999 | |||||||||||
OCLC Number | 40883022 | |||||||||||
ISBN | 0124065554; 9780124065550 | |||||||||||
Subjects | Drugs--Structure-activity relationships ; Drugs--Design ; Structure-activity relationships (Biochemistry) ; Chemical models ; Drug Design ; Models, Chemical ; Arzneimitteldesign ; Mathematisches Modell ; Molek ulstruktur | |||||||||||
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Collation | xx, 245, 41 pages : illustrations ; 24 cm + 1 computer optical disc (4 3/4 in.) | |||||||||||
Notes | Includes bibliographical references and index. |
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Contents Notes | 1. Introduction -- 2. The Electrotopological State -- 3. Significance and Interpretations of the E-State Indices -- 4. Extended Forms of the E-State -- 5. Strategies for Use of the E-State -- 6. Database Applications: Molecular Similarity and Diversity -- 7. Structure-Activity Studies: Atom-Level Indices -- 8. Structure-Activity Studies: Mixed Indices -- 9. Structure-Activity Studies: Atom-Type Indices -- 10. Future Directions of E-State Studies -- E-Calc User's Guide. "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."--Jacket. |