High performance binding affinity prediction with a Transformer-based surrogate model

To install Training and Inference for SST, please run the following:

git clone https://github.com/architvasan/MLDocking_Dragon 
conda env create -f environment.yml

Instructions for installing docking are listed in the DataPrep directory

Generate input docking data.

Scripts and instructions for running are listed in the DataPrep directory.

Training surrogate models

Scripts and instructions for running are listed in the Training directory.

Inference on Polaris

Scripts and instructions for running are listed in the Inference_Polaris directory.