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

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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 | |

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+ | * 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