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MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

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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.

Requirements:

Python2.7

rdkit (for preprocessing)

Pytorch >= 0.4.0

scikit-learn

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MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Proteins

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  • Python 57.2%
  • C 31.6%
  • C++ 10.7%
  • Makefile 0.5%