Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method"
- python 3.7
- pytorch 1.5.0
- openbabel 2.4.1
- rdkit
- scikit learn
- scipy
- cairosvg
The iPPB model was trained with AttentiveFP algorithm and saved in the "saved_models" file.
- Write the given molecules to input_compounds.csv file.
- Run IDL-PPBopt.ipynb in jupyter notebook.