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In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage.

Bo-Han SuMeng-yu ShenEmilio Xavier EspositoAnton J. HopfingerYufeng J. Tseng
Published in: J. Chem. Inf. Model. (2010)
Keyphrases
  • data analysis
  • binary classification
  • prediction accuracy
  • data mining
  • support vector
  • cost sensitive
  • data sets
  • e learning
  • prior knowledge
  • multi class
  • cross validation
  • multi label
  • model selection
  • learning problems