Drug-Target Binding Affinity Prediction In A Continuous Latent Space Using Variational Autoencoders.
The benchmark dataset can be found in ./data/. Please see our paper for more details.
Python Version: 3.8.2
Packages and Versions:
- networkx==2.6.3
- numba==0.53.0
- numpy==1.22.3
- openbabel==3.1.1.1
- PubChemPy==1.0.4
- pyramid==2.0
- scikit-learn==1.0.1
- scipy==1.8.0
- seaborn==0.11.2
- sentencepiece==0.1.96
- sklearn==0.0
- tokenizers==0.10.3
- torch==1.10.0
- torch-geometric==1.7.0
- torch-sparse==0.6.12
- torchaudio==0.10.0
- torchvision==0.11.1
- torchviz==0.0.2
To train our model: python main_Gaussian.py