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- W2890733421 abstract "The hERG (human ether-a-go-go-related gene) encoded potassium ion (K+) channel plays a major role in cardiac repolarization. Drug-induced blockade of hERG has been a major cause of potentially lethal ventricular tachycardia termed Torsades de Pointes (TdPs). Therefore, we presented a pharmacoinformatics strategy using combined ligand and structure based models for the prediction of hERG inhibition potential (IC50) of new chemical entities (NCEs) during early stages of drug design and development. Integrated GRid-INdependent Descriptor (GRIND) models, and lipophilic efficiency (LipE), ligand efficiency (LE) guided template selection for the structure based pharmacophore models have been used for virtual screening and subsequent hERG activity (pIC50) prediction of identified hits. Finally selected 2 hits were experimentally evaluated for hERG inhibition potential (pIC50) using whole cell patch clamp assay. Overall, our results demonstrate a difference of less than ±1.6 log unit between experimentally determined and predicted hERG inhibition potential (IC50) of the selected hits. This revealed predictive ability and robustness of our models and could help in correctly rank the potency order (lower μM to higher nM range) against hERG." @default.
- W2890733421 created "2018-09-27" @default.
- W2890733421 creator A5034849648 @default.
- W2890733421 creator A5035538956 @default.
- W2890733421 creator A5044267250 @default.
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- W2890733421 creator A5060826983 @default.
- W2890733421 creator A5077381867 @default.
- W2890733421 creator A5086780199 @default.
- W2890733421 date "2018-09-19" @default.
- W2890733421 modified "2023-10-10" @default.
- W2890733421 title "Experimentally Validated Pharmacoinformatics Approach to Predict hERG Inhibition Potential of New Chemical Entities" @default.
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