AutoQSAR/DeepChem for billions of molecules: Difference between revisions

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(Created page with "2/25/2021 Ying Yang 1. Train a ML model based on smiles and scores (dock scores / FEP predicted values) 2. Apply the ML model to predict all molecules (smiles) of interest 3...")
 
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2/25/2021 Ying Yang
2/25/2021 Ying Yang


1. Train a ML model based on smiles and scores (dock scores / FEP predicted values)
* Train a ML model based on smiles and scores (dock scores / FEP predicted values)
2. Apply the ML model to predict all molecules (smiles) of interest  
 
3. Finish analysis of all prediction
* Apply the ML model to predict all molecules (smiles) of interest  
 
* Analyze prediction

Revision as of 18:57, 26 February 2021

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
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