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Bioorg Med Chem Lett. 2005 Jun 2;15(11):2886-90.

A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors.

Author information

1
Reverse proteomics research institute, Kisarazu-si, Chiba, Japan. toby@rd.hitachi.co.jp

Abstract

HERG attracts attention as a risk factor for arrhythmia, which might trigger torsade de pointes. A highly accurate classifier of chemical compounds for inhibition of the HERG potassium channel is constructed using support vector machine. For two test sets, our discriminant models achieved 90% and 95% accuracy, respectively. The classifier is even applied for the prediction of cardio vascular adverse effects to achieve about 70% accuracy. While modest inhibitors are partly characterized by properties linked to global structure of a molecule including hydrophobicity and diameter, strong inhibitors are exclusively characterized by properties linked to substructures of a molecule.

PMID:
15911273
DOI:
10.1016/j.bmcl.2005.03.080
[Indexed for MEDLINE]

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