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

Miro Astore miro.astore at gmail.com
Wed Apr 1 22:07:36 PDT 2020


Hi, if you can get me a zip file with all the pdbs I can make you the
pdbqt files really eaily I just don't have time to find the pdb files
myself.

Best, Miro

On Wed, Apr 1, 2020 at 4:17 AM 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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>


-- 
Miro A. Astore   (he/him)
PhD Candidate | Computational Biophysics
Office 434 A28 School of Physics
University of Sydney




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