Performance of Kier-Hall E-state descriptors in quantitative structure activity relationship (QSAR) studies of multifunctional molecules.
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.
Butina
Darko
D
ChemoMine Consultancy, 201 Icknield Way, Letchworth Garden City, Herts SG6 4TT, UK. darko.butina@chemomine.co.uk
D006801:Humans; D007408:Intestinal Absorption / Q000502:physiology; D008954:Models, Biological; D008956:Models, Chemical; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship
D004364:Pharmaceutical Preparations