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09.2 Uploading your Files

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Chris Swain edited this page Apr 27, 2021 · 1 revision

9.2 Uploading your Files

After logging into Jupyter via the link above you should be taken to a home screen looking something like this:

Here we have already uploaded the Jupyter notebook required to run the docking experiments, this notebook file will be circulated to you all for the purposes of your projects.

You can upload files by clicking on the upload button (highlighted above) and then navigating to your file location.

Once you have selected the file you wish to upload you will have the option to rename it, then click upload.

You will need to upload the three pdb files of your target protein that you prepared for docking experiments (see section 4.5). These include:

  • A file containing the crystal structure of your target protein with a ligand bound, in pdb format

  • A file containing the crystal structure of your target protein only, in pdb format

  • A file containing the ligand only, in pdb format

You will also need to upload the single sdf file of the compounds that you wish to dock (as detailed in section 6).

Once you have uploaded all of the required files you should have something looking like this:

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