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Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small molecules.

Shardul ParicharakIsidro Cortes-CirianoAdriaan P. IJzermanTherese E. MalliavinAndreas Bender
Published in: J. Cheminformatics (2015)
Keyphrases
  • prediction accuracy
  • computer simulation
  • real time
  • real world
  • data mining
  • decision trees
  • similarity measure
  • hidden markov models
  • binding peptides
  • wet lab