Abstract
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 V-ATPase 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.
Original language | English (US) |
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Pages (from-to) | 104-107 |
Number of pages | 4 |
Journal | Letters in Drug Design and Discovery |
Volume | 3 |
Issue number | 2 |
DOIs | |
State | Published - Mar 1 2006 |
Keywords
- Benzoate
- Benzolactone
- CoMSIA
- Molecular modeling
- QSAR
- V-ATPase