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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Revision as of 18:56, 26 February 2021
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. Finish analysis of all prediction