EuroMUG '04 -- 4 - 5 Nov, 2004

Performance of Kier-Hall E-states in QSAR of Multifunctional Molecules

Darko Butina


Performance of the E-states 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, solubility, HIA and BBB. The results indicates that the simple counts work at least as good for solubility and BBB, while surprisingly, simple counts have outperformed E-states when building models for HIA and clogP by 18 and 30 percent respectively.

Presentation slides:

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