E-state descriptor

Another extension of the E-state descriptors describes the bond parameters derived from intrinsic states. Bond E-state indices are based on intrinsic values that are the geometric mean of the atom intrinsic value [20] ... 

Important series of E-state and H E-state descriptors are derived from the atomic E-state values, such as maximum group type E-state, minimum group type E-state,... 

Methods Based on Electrotopological State (E-state) Descriptors... 

Another set of particularly useful 2D-based topological descriptors are the so-called electrotopological state index (E-state) descriptors developed by Kier and Hall [36],... 

The sum of hydrogen bonding donor and acceptor related E-state descriptors are well correlated with the corresponding HYBOT parameters, with r2-values of 0.8-0.95 [38]. This gives the E-state descriptors a link to experimental values, which is positive but not necessary for the purpose of generating useful models with good statistical quality for, in this case, intestinal absorption. 

Fig. 16.2. Experimental versus calculated logit (%FA) for the Palm data set using E-state descriptors and PLS statistics.

MolES E-state descriptor representing the molecular bulk... 

Use of E-state Descriptors A method that is still growing is the use of electro-topological state indices (E-state indices) for the prediction of log P. These E-state indices express both topological and electronic valence status of each atom type in a molecule (atom-type E-state indices). In the same way, such indices describe well... 

E-state descriptor for aromatic CH groups was also indicated, suggesting non-polar aromatic regions may have an influence on partitioning. 

Butina, D. (2004) Performance of Kier-Hall E-state descriptors in quantitative structure-activity relationship (QSAR) studies of multifunctional molecules. Molecules, 9, 1004—1009. 

SciLogP Ultra Based on 2D E-State descriptors and neural net approach http //www. twcbiosearch.com/ DOCS/1/scLgPltr.htm... 

E-State descriptors of potential internal hydrogen bond strength (7 = 2-10) Electrotopological state index values for atoms types ... 

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