Electrotopological

Some further topological descriptors are the Kier-Hall connectivity indices [13] and the electrotopological state index (or -state index) [14]. A comprehensive overview of topological molecular desaiptors is given by Todeschini and Consonni [15]. 

B Mohney and L B Kier 1991. The Electrotopological State An Atom Index for QSAR. ntitative Structure-Activity Relationships 10 43-51. 

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

Kier LB, Hall LH. Molecular structure description the electrotopological state. San Diego Academic Press, 1999. 

Topological indices are used to describe some components of connectivity. A more complete description is afforded by unidimensional codes (linear line notations) such as SMILES. Connectivity plus explicit attention to valence electrons is afforded by the electrotopological indices... 

Kier, L. B., Hall, L. H. The electrotopological state Structure modeling for QSAR and database analysis. 

Hall, L. H., Mohney, B Kier, L B. The electrotopological state Structure information at the atomic level for molecular graphs. J. Chem. Inf. Comput. Set. 1991, 31, 76-82. 

Voelkel, A. Structural descriptors in organic chemistry - new topological parameter based on electrotopological state of graph vertices. Comput. Chem. 1994, 18, 1. ... 

Huuskonen, J., Rantanen, J., Livingstone, D. Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices. Eur. J. Med. Chem. 2000, 35, 1081-1088. 

Rose, K., Hall, L. H., Kier, L. B. Modeling blood-brain barrier partitioning using the electrotopological state. /. Chem. Inf. Comput. Sci. 2002, 42, 551-556. 

Norinder, U., Osterberg, T. Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices./. Pharm. Sci. 2001, 90, 1075-1085. 

Atom Contribution Methods, Electrotopological State (E-state) Indices and CCMs... 

I. V. Neural network modeling for estimation of partition coeffident based on atom-type electrotopological state indices. 

Huuskonen,. J., Villa, A. E., Tetko, I. V. Prediction of partition coeffident based on atom-type electrotopological state indices. f Pharm. Sci. 1999, 88, 229-233. 

Ovidiu Ivanciuc describes the computation of Electrotopological State (E-state) Indices from the molecular graph and their application in drug design. The E-state encodes at the atomic level information regarding electronic state and topo-... 

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