Deep Reinforcement Learning for de-novo Drug Design
This is a PyTorch implementation of Deep Reinforcement Learning for de-novo Drug Design aka ReLeaSE method.
- Python 3.6 (we recommend Anaconda distribution)
- PyTorch 0.4 https://pytorch.org
- Modern NVIDIA GPU, compute capability 3.5 of newer.
- CUDA 9.0
Clone this repository into desired folder and install dependencies.
For use cases please refer to examples with several iPython notebooks
If you use this code or data, please cite:
Mariya Popova, Olexandr Isayev, Alexander Tropsha. Deep Reinforcement Learning for de-novo Drug Design. arXiv, 2017, DOI: [arXiv:1711.10907] (https://arxiv.org/abs/1711.10907)