Difference between revisions of "AutoQSAR/DeepChem for billions of molecules"

From DISI
Jump to: navigation, search
(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...")
 
Line 1: Line 1:
 
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 11:57, 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