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Download Molecular Structure Description: The Electrotopological State ePub

by Lowell H. Hall,Lemont B. Kier

Download Molecular Structure Description: The Electrotopological State ePub
  • ISBN 0124065554
  • ISBN13 978-0124065550
  • Language English
  • Author Lowell H. Hall,Lemont B. Kier
  • Publisher Academic Press (May 19, 1999)
  • Pages 286
  • Formats lrf docx txt lrf
  • Category Medicine
  • Subcategory Medicine
  • Size ePub 1116 kb
  • Size Fb2 1739 kb
  • Rating: 4.4
  • Votes: 746

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

Molecular Structure Description The Electrotopological State. Quant Struct Act Relat 21 348-356 Lemont KB, Lowell H (1999) Molecular Structure Description The Electrotopological State. Academic Press, San Diego, CA, USA.

Kier LB, Hall LH. Molecular structure description the electrotopological state. San Diego Academic Press, 1999. New York Academic Press. 1999b) Molecular Structure Description. The Electrotopolo ccd State, Academic Press, London, UK, p. 246. See other pages where Molecular structure description is mentioned: .

By: Kier, Lemont B. Material type: BookPublisher: San Diego Academic Press 1999Description: xx, 245p. Subject(s): Molecular structure- electrotopological stateDDC classification: 54. 2 N99. Tags from this library: No tags from this library for this title

By: Kier, Lemont B. Tags from this library: No tags from this library for this title.

Lemont B. Kier1 &. A new method for molecular structure description is presented in which both electronic and topological characteristics are combined. The method makes use of the hydrogen-suppressed graph to represent the structure. The tate value, S i, for skeletal atom i is defined as S i, I i, + ΔI i, for second row atoms, where the influence of atom j on atom i, ΔI i, is given as Σ(I i −I j)/r ij 2; r ij is the graph separation between atom i and atom j, counted as the number.

Molecular structure description, the electrotopological state, Academic Press: San Diego, 1999. Development of structure information from molecular topology for modeling chemical and biological properties: a tribute to the creativity of Lemont Burwell Kier on his 80th birthday. Curr Comput-Aid Drug.

Molecular Structure Description : The Electrotopological State.

Lowell H. Hall received the Teacher of the Year Award from Eastern Nazarene College in Quincy, Massachusetts, and the Distinguishing Teaching Assistant Award at The Johns Hopkins University from the Lindback Foundation. He has written 90 articles in 25 scientific journals, as well as five book chapters and authored or co-authored four books.

Combining both electronic and topological attributes, the E-state . 3. Molecular Structure Description. Lowell H. Hall Lemont B. Kier. Published by Elsevier. Lemont B. Kier, Lowell H. Hall. The method makes use of the hydrogen-suppressed graph to represen. More).

Molecular structure description. LH Hall, B Mohney, LB Kier. Electrotopological state indices for atom types: a novel combination of electronic, topological, and valence state information. Journal of Chemical Information and Computer Sciences 35 (6), 1039-1045, 1995. The electrotopological state: structure information at the atomic level for molecular graphs. Journal of chemical information and computer sciences 31 (1), 76-82, 1991. The molecular connectivity chi indexes and kappa shape indexes in structureproperty modeling. A new characterization of atoms in molecules is introduced as the electrotopological state index, which combines both the electronic character and the topological environment of each skeletal atom i. The Electrotopological State: An Atom Index for QSAR†.

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