Codes for "MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins"
The benchmark dataset described in this paper can be found in ./data/, and the creation of this dataset can be reproduced by the protocol in ./create_dataset/.
Before run the MONN model in ./src/, please first use ./src/preprocessing_and_clustering.py to produce necessary files.
Python2.7
rdkit (for preprocessing)
Pytorch >= 0.4.0
scikit-learn