Tools to ease the automation of molecular docking using autodock vina and other related packages.
After installing Docker, execute this command to run our image:
docker run --rm -p 8888:8888 carlosjesusgh/vina_docking:latest
To create/save your own experiments, share a directory from your local machine to the Docker container
mkdir USER_EXPERIMENTS
docker run --rm -p 8888:8888 -v ./USER_EXPERIMENTS/:/home/jovyan/USER_EXPERIMENTS/ carlosjesusgh/vina_docking:latest
vina_docking_installation.mp4
Interactive 3D-view example
vina_docking_3d_view.mp4
To run your own example, open the notebook in 'test_experiments/real_case_step_by_step/', change the list of ligands and receptors according to your needs and click on 'Run/Run All Cells'