Referenced in: none

Automatically associated channels: Kv11.1

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

Authors: Motoi Tobita, Tetsuo Nishikawa, Renpei Nagashima

Journal, date & volume: Bioorg. Med. Chem. Lett., 2005 Jun 2 , 15, 2886-90

PubMed link: http://www.ncbi.nlm.nih.gov/pubmed/15911273

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.