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Kinase docking benchmark

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.

How to use this repository

  1. Clone repository

git clone https://github.com/openkinome/kinase-docking-benchmark.git

  1. 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.

Authors

David Schaller [email protected]

License

This repository is licensed under the MIT license.