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https://github.com/jaechanglim/GNN_DTI

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Host: GitHub
URL: https://github.com/jaechanglim/GNN_DTI
Owner: jaechanglim
Created: 2019-06-17T02:30:22.000Z (over 5 years ago)
Default Branch: master
Last Pushed: 2020-07-28T03:55:35.000Z (over 4 years ago)
Last Synced: 2024-02-13T10:04:29.864Z (11 months ago)
Language: Python
Size: 3.29 MB
Stars: 62
Watchers: 1
Forks: 15
Open Issues: 10
Metadata Files:
- Readme: README.md

Awesome Lists containing this project

awesome-drug-discovery - [Python Reference

README

        ![Screenshot](figure.png)

## Main Results

![Screenshot](result.png)

https://pubs.acs.org/doi/10.1021/acs.jcim.9b00387

## Training command example

```

python -u train.py --dropout_rate=0.3 --epoch=1000 --ngpu=1 --batch_size=256 --num_workers=0

```

We added only about data of 1000 samples in the data folder due to the size of the dataset so the performance is much lower than the paper. Each sample is saved in a pickle file and it consists of two rdkit objects of a ligand and protein. The inputs of the neural network are processed in the dataset class on the fly.