IDL-PPBopt

Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method"

Requirements

• python 3.7
• pytorch 1.5.0
• openbabel 2.4.1
• rdkit
• scikit learn
• scipy
• cairosvg

Model

The iPPB model was trained with AttentiveFP algorithm and saved in the "saved_models" file.

PPB prediction and second-level chemical rules' derivation for PPB optimization

1. Write the given molecules to input_compounds.csv file.
2. Run IDL-PPBopt.ipynb in jupyter notebook.