A composite model for HERG blockade.

  title={A composite model for HERG blockade.},
  author={Christian Kramer and Bernd Beck and Jan M. Kriegl and Timothy Clark},
  volume={3 2},
hERG blockade is one of the major toxicological problems in lead structure optimization. Reliable ligand-based in silico models for predicting hERG blockade therefore have considerable potential for saving time and money, as patch-clamp measurements are very expensive and no crystal structures of the hERG-encoded channel are available. Herein we present a predictive QSAR model for hERG blockade that differentiates between specific and nonspecific binding. Specific binders are identified by… CONTINUE READING

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