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Molecules 2004, 9(12), 1004-1009; doi:10.3390/91201004

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

ChemoMine Consultancy, 201 Icknield Way, Letchworth Garden City, Herts SG6 4TT, U.K.
Received: 2 June 2004 / Accepted: 15 July 2004 / Published: 31 December 2004
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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.
Keywords: E-state descriptors; Kier-Hall; atom types; QSAR; 2D descriptors. E-state descriptors; Kier-Hall; atom types; QSAR; 2D descriptors.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Butina, D. Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR) Studies of Multifunctional Molecules. Molecules 2004, 9, 1004-1009.

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