aammar/psnpbind-vina repository overview

⁠PSnpBind AutoDock Vina Docker

This repository is part of the "Pocket SNPs Effect On Protein-Ligand Binding Affinity Project (PSnpBind)" and it is a submodule of the main repository

https://github.com/ammar257ammar/pocket-snps-effect-binding-affinity⁠

Please prepare and build the docker using the following instruction and refer back to the previous link for proper usage in the context of PSnpBind project.

⁠First, clone this repository.

⁠Second, download AutoDock Vina and related tools

1. Download AutoDock software from the following link

   http://vina.scripps.edu/download/autodock_vina_1_1_2_linux_x86.tgz⁠

2. Move the downloaded "autodock_vina_1_1_2_linux_x86.tgz" file to the cloned repository folder.

3. Download MGLTools 1.5.6 from the URL:

   http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_x86_64Linux2_1.5.6.tar.gz⁠

4. Move the downloaded "gz" file to the cloned repository folder.

5. Go to the cloned repository folder "psnpbind-vina" with "cd" command and follow the instructions in the next section

⁠Build the Docker image

docker build -t psnpbind-vina .

⁠Now you are ready!

⁠Go back to Main Project⁠ for proper usage of the Docker image.