ADL: pdbqt files for all FDA approved drugs for a COVID-19 project

Gustavo Seabra gustavo.seabra at
Thu Apr 2 07:29:10 PDT 2020


You can get all the files in SDF format from DrugBank (,
and then converto to PDBQT using OpenBabel.

All the best,
Gustavo Seabra.

On Tue, Mar 31, 2020 at 1:17 PM Wenshe Liu <wsliu2007 at> wrote:

> Hi,
> We are doing a COVID-19 project that is to search inhibitors for the virus
> main protease 3CLpro. We have the protein and an assay ready and would like
> to test all FDA approved drugs. I am wondering if anyone has pdbqt files
> for all FDA approved drugs so that we can use autodock vina to do a virtual
> screening first and choose to test drugs that show potencies off the
> screening. Any help will be appreciated and acknowledged.
> Best regards,
> wrl
> Wenshe Ray Liu, Ph.D.
> Presidential Impact Fellow
> Professor and Gradipore Chair in Chemistry
> Department of Chemistry
> Texas A&M University
> College Station, TX 77843-3255
> Tel: 979-845-1746
> ________________________________________________
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