CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species
Gunda I. Georg,
Gerald H. Lushington.
Our CoMSIA model for benzoate and benzolactone mammalian vacuolar type (H+) ATPase inhibitors correlates well with bovine ATPase IC50 data (R2=0.968; Q2=0.553) and reliably predicts human kidney VATPase inhibition by lobatamide compounds (R=0.862). Accurately modeling oximidines (structurally underrepresented in the training set) requires perturbing the model with non-CoMSIA QSAR descriptors.
Keywords: V-ATPase, benzolactone, benzoate, CoMSIA, QSAR, molecular modeling
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