├── .gitignore ├── LICENSE ├── README.md ├── assets ├── DrugGEN_Figure.png ├── DrugGEN_Figure1d_final.png ├── druggen_transformer_module.gif └── selectedmols.png ├── data ├── .gitkeep ├── decoders │ └── .gitkeep └── encoders │ └── .gitkeep ├── environment.yml ├── experiments ├── inference │ └── .gitignore ├── logs │ └── .gitignore ├── models │ ├── DrugGEN-akt1 │ │ └── .gitkeep │ ├── DrugGEN-cdk2 │ │ └── .gitkeep │ └── NoTarget │ │ └── .gitkeep ├── results │ ├── .gitignore │ └── tensorboard.txt └── samples │ └── .gitignore ├── inference.py ├── results ├── README.md ├── docking │ ├── akt_inh_top10_docking.csv │ ├── cdk2_inh_top10_docking.csv │ ├── druggen_akt1_top10_docking.csv │ ├── druggen_cdk2_top10_docking.csv │ ├── pocket2mol_akt1_top10_docking.csv │ ├── pocket2mol_cdk2_top10_docking.csv │ ├── relation_akt1_top10_docking.csv │ ├── resgen_akt1_top10_docking.csv │ ├── targetdiff_akt1_top10_docking.csv │ ├── targetdiff_cdk2_top10_docking.csv │ └── triomphe_akt1_top10_docking.csv ├── evaluate.py └── generated_molecules │ ├── DrugGEN_generated_molecules_AKT1.csv │ ├── DrugGEN_generated_molecules_CDK2.csv │ └── Selected_denovo_AKT1_inhibitors.csv ├── setup.sh ├── src ├── __init__.py ├── data │ ├── __init__.py │ ├── dataset.py │ └── utils.py ├── model │ ├── __init__.py │ ├── layers.py │ ├── loss.py │ └── models.py └── util │ ├── __init__.py │ ├── smiles_cor.py │ └── utils.py └── train.py /.gitignore: -------------------------------------------------------------------------------- 1 | *.pyc 2 | .venv/ 3 | __pycache__/ -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/HUBioDataLab/DrugGEN/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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