AutoQSAR/DeepChem for billions of molecules

Revision as of 18:57, 26 February 2021 by Yingyang (talk | contribs)
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2/25/2021 Ying Yang

  • Train a ML model based on smiles and scores (dock scores / FEP predicted values)
  • Apply the ML model to predict all molecules (smiles) of interest
  • Analyze prediction