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Bioorg Med Chem Lett. 2005 Aug 1;15(15):3637-42.

Predictive models for hERG potassium channel blockers.

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1
Sanofi-Aventis Pharmaceuticals, 1041 Route 202/206 N, Bridgewater, NJ 08807, USA.

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.

PMID:
15978804
DOI:
10.1016/j.bmcl.2005.03.062
[Indexed for MEDLINE]
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