Toxicity-reducing de novo generation of pocket-shaped small-molecule drugs

348000.pt is the checkpoint file trained on the PDBbind dataset with labeling. 564000.pt is the checkpoint file of bond predictor trained on the PDBbind dataset. This should be used as guidance during the sampling process. train.tar.gz, val.tar.gz, and test.tar.gz are datasets from PDBBind. best-epoch=48-val_rmse=0.45.ckpt is a Chemprop training checkpoint. fitted_pipeline.joblib is a DeepBlock training checkpoint. train.csv, val.csv, and test.csv are datasets for the toxicity prediction model.