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

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


Hi,

You can get all the files in SDF format from DrugBank (www.drugbank.ca),
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 tamu.edu> 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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>
>


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