With the code and notebooks of this repository we aim to explore the impact of point mutations on ligand binding to NTRKs.
- Clone repository
git clone https://github.com/openkinome/ntrk_resistance_example
- Create Conda environment
conda env create -f environment.yml
conda activate ntrk_mutations
data/activities.csv- mutational data from Drilon et al. 2017 and Drilon et al. 2018
notebooks/docking/docking.ipynb- jupyter notebook explaining how NTRK structures were prepared and how docking poses were generated
notebooks/kinoml_modeling/NTRK1_complex_modeling.ipynb- jupyter notebook explaining how NTRK structures can automatically be prepared using KinoML
notebooks/md_sims/md.ipynb- jupyter notebook analysing results from MD simulations of systems prepared with docking.
- David Schaller [email protected]
- William Glass [email protected]
This repository is licensed under the MIT license.