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Lowell H. Hall
Professor of Chemistry, Department of Chemistry
Eastern Nazarene College, Quincy, MA 02170
President, Hall Associates Consulting, Quincy, MA 02170 |
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Professor Lowell H. Hall is a physical chemist who pioneered methods of molecular structure
representation for the past thirty years. He received the PhD degree in Physical Chemistry
from The Johns Hopkins University and pursued post-doctoral work at The National Bureau of
Standards and Oak Ridge National Laboratory in single crystal x-ray crystallography.
For thirty-eight years Hall has been Professor of Chemistry at Eastern Nazarene College, a
liberal arts college in Quincy, MA. Hall began his research in QSAR during a sabbatical
leave with Lemont B. Kier at Massachusetts College of Pharmacy in 1974. Together Hall
and Kier have written four books, eight book chapters, and more than 100 papers. Their
most recent book, "Molecular Structure Description: The Electrotopological State"
(Academic Press, 1999) presents their E-State approach to molecular structure representation.
Hall and Kier are the co-developers of the structure-information representation method as well
as topological QSAR.
In the middle 1970’s, Professor Kier and Professor Hall developed non-empirical molecular descriptors
named molecular connectivity indices. Information derived from these indices is a non-empirical
estimate of the valence state electronegativity, called the Kier-Hall electronegativity, closely
correlated with the Mulliken-Jaffe electronegativity values.
In the mid 1980’s Kier introduced the kappa indices, encoding information about several aspects of
molecular shape and flexibility. Another approach to structure description was developed by Kier
and Hall, in the early 1990’s. This set of descriptors is called the electrotopological
state (E-state) and is based upon the Kier-Hall electronegativity and the topological characteristics
of an atom or group in a molecule. |
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Lemont B. Kier
Department of Medicinal Chemistry, School of Pharmacy
The Center for the Study of Biological Complexity
Virginia Commonwealth University, Richmond, VA 23298 |
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Professor Lemont B. Kier received a BS in Pharmacy from Ohio State University and a PhD in
Medicinal Chemistry from The University of Minnesota. He has been a pioneer in the development
of several theoretical methods used for rational drug design, based on molecular structure.
He introduced the use of molecular orbital theory to compute the preferred conformation of
molecules. New insight into the pharmacophores of several neurotransmitters and drug molecules
were predicted by Kier using these calculations. In another application, Kier pioneered in the
use of M.O. calculated energies to predict intermolecular interactions, now called molecular docking.
In the middle 1970’s, Professor Kier and Professor Hall developed non-empirical molecular descriptors
named molecular connectivity indices. Information derived from these indices is a non-empirical
estimate of the valence state electronegativity, called the Kier-Hall electronegativity, closely
correlated with the Mulliken-Jaffe electronegativity values.
In the mid 1980’s Kier introduced the kappa indices, encoding information about several aspects of
molecular shape and flexibility. Another approach to structure description was developed by Kier
and Hall, in the early 1990’s. This set of descriptors is called the electrotopological
state (E-state) and is based upon the Kier-Hall electronegativity and the topological characteristics
of an atom or group in a molecule. |
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