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Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules

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Author(s): Darko Butina

Journal: Molecules
ISSN 1420-3049

Volume: 9;
Issue: 12;
Start page: 1004;
Date: 2004;
Original page

Keywords: E-state descriptors | Kier-Hall | atom types | QSAR | 2D descriptors.

ABSTRACT
Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA) and blood brain barrier (BBB). The results indicate that the simple counts work at least as well as E-state descriptors in building models for solubility and BBB, while surprisingly, simple counts have outperformed E-states by 18% and 30%, respectively, when building the models for HIA and clogP.
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