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Tools to ease the automation of molecular docking using autodock vina and other related packages.

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vina_docking

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'

vina_docking_test.mp4

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Tools to ease the automation of molecular docking using autodock vina and other related packages.

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