This manual will help you become familiar with the basic operation procedures and precautions of D3Targets-2019-nCoV as soon as the manual

1. Registration and login

If this is your first time to use D3Targets-2019-nCoV, please register your account and log in to protect your files, or your results will be visible to other users.
Note: Asterisk (*) indicates required fields.

2. Submit Task

Example: remdsivir-meta.sdf (The drug's SDF file can be downloaded from "Sample File 1" in step 2 of the web page.)
Step1: To set job title
Edit the name of the job for easy finding.

Step2: To upload ligand file (.sdf or .mol2)
The input small molecule file should be in sdf format or mol2 format. Please note that we strongly recommend the users submitting 3D chemical structure, especially for the compounds with at least one chiral center.

Step3: To select proteins
There are two ways to select proteins.
Method 1: Enter the target name, protein ID or PDB ID of interest in the search box. Then click the "Select" button to confirm the protein targets provided by our database.

Method 2: Click the "All" or "Select" button to select protein targets of interest.
After the selection is completed, click the "Submit" button to submit the job.

3. Result

Click the "Results" button to see the status of the job. There are three types of job status, namely "computing", "waiting" and "finished".
  • Computing: The job you submitted is ongoing.
  • Waiting: There are other job in progress before your job, and your job will be in the queue waiting for calculation.
  • Finished: The job you submitted has been completed.
  • You can download the detailed result file from "download" in File link, which involves the scores of each pocket on each selected protein.

    In the result report, you can click on the corresponding pocket under the "Pocket" header to view the corresponding position of the pocket on the protein.

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