Difference between revisions of "AutoQSAR/DeepChem for billions of molecules"
From DISI
(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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| − | + | * 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 | ||
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
