Predictive models for hERG potassium channel blockers.
作者信息
Cianchetta Giovanni, Li Yi, Kang Jiesheng, Rampe David, Fravolini Arnaldo, Cruciani Gabriele, Vaz Roy J
机构信息
Sanofi-Aventis Pharmaceuticals, 1041 Route 202/206 N, Bridgewater, NJ 08807, USA.
出版信息
Bioorg Med Chem Lett. 2005 Aug 1;15(15):3637-42. doi: 10.1016/j.bmcl.2005.03.062.
PMID:15978804
Abstract
We report here a general method for the prediction of hERG potassium channel blockers using computational models generated from correlation analyses of a large dataset and pharmacophore-based GRIND descriptors. These 3D-QSAR models are compared favorably with other traditional and chemometric based HQSAR methods.
摘要
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