Selected Publications

Molecular Orbital Theory In Drug Research. L. B. Kier, Academic Press, New York (1971).
a. Translated into Japanese in 1975.
b. Translated into Indonesian in 1996

More recent contributions have pioneered in the use of topological indices as structure descriptors in QSAR analyses. Two books and articles describe this work:

Molecular Connectivity In Chemistry and Drug Research. L. B. Kier and L. H. Hall, Academic Press, New York (1976).

Molecular Connectivity in Structure-Activity Analysis. L. B. Kier and L. H. Hall, John Wiley Publ, London (1986).

Derivation and Significance of Valence Molecular Connectivity. L. B. Kier and L. H. Hall, J. Pharm. Sci., 70, 583 (1981).

A Shape Index from Molecular Graphs. L. B. Kier. Quant Struct. Act. Relat. 4, 109 (1985).

An Index of Molecular Flexibility from Kappa Shape Attributes. L. B. Kier. Quant. Struct.-Act. Relat. 8, 218 (1989)

Intermolecular Accssibility: The Meaning of Molecular Connectivity, L. B. Kier
and L. H. Hall, J. Chem. Inf. Comp. Sci., 40, 792 (2000).

Prof. Kier has approached the unification of structural attributes by integrating the
topological and electronegativity aspects of atoms in molecules. This has led to a new generation of structural indices called the electrotopological state (E-state). A book and key articles reveal this contribution to the drug research and design methodology:

Molecular Structure Description: The Electrotopological State L. B. Kier and L.
H. Hall, Academic Press, San Diego, (1999).

Applications of the E-State indices cover QSAR analyses, database searching and
similarity studies. Some recent articles reveal some of this work.

An Electrotopological-State Index for Atoms in Molecules. L. B. Kier and L. H. Hall. Pharm. Res. 7, 801 (1990).

Free Valence and the E-State Values, L. B. Kier and L. H. Hall, J. Chem. Inf.
Comput. Sci., 37, 548 (1997).

The E-State Fields. Applications to 3-D QSAR.G. E. Kellogg, L. B. Kier and L.
H. Hall, J. Comp-Aided Molecular Design, 10, 513 (1996)

The E-State in Database Analysis: The PCB’s as an Example, L. B. Kier and L. H.
Hall, Il Farmaco, 54, 346 (1999).

The E-State as the basis for Molecular Structure Space Definition and Structure
Similarity, L. H. Hall and L. B. Kier, J. Chem. Inf. Comp. Sci., 40, 784 (2000).

For the past decade Prof. Kier has studied the emergent properties of dynamic systems such as water and solutions. The simulation of these phenomena has been accomplished using cellular automata dynamics. A review of this work appears in:

Cellular Automata Models of Aqueous Systems, L. B. Kier, C.-K. Cheng and
P. G. Seybold, Rev. in Comp. Chem., 17, 205 (2001).

Other research by Prof. Kier, working with Prof. Bernard Testa in Lausanne Switzerland is the study of complex systems. Articles and some new insight into the emergent phenomena are found in several articles:

Complexity and Emergence in Drug Research. L. B.Kier and B. Testa. Adv. in
Drug Res. 26, 1 (1995).

A Systems Approach to Molecular Structure, Intermolecular Recognition and
Emergence-Dissolvence in Medicinal Research,B. Testa, L. B. Kier and P.-A.
Carrupt, Med. Res. Rev., 17,303 (1997).

Emergence and Dissolvence in the Self-Organization of Complex Systems, B.
Testa and L. B. Kier, ENTROPY, 2, 1 (2000).