# 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 | ||

* 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 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