Benchmarking of cross-docking strategies for kinases.
This repository contains Python scripts, Jupyter notebooks and analysis results. To access the generated and analyzed docking poses check out the associated OSF project.
- Clone repository
git clone https://github.com/openkinome/kinase-docking-benchmark.git
- Create Conda environment
mamba env create -n docking_benchmark -f environment.yml
conda activate docking_benchmark
Note, you need a valid OpenEye Toolkits license to reproduce the docking benchmark and parts of the analysis.
David Schaller david.schaller@charite.de
This repository is licensed under the MIT license.