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

Muzaffar Rehman m.muzaffar687 at gmail.com
Wed Apr 1 22:31:49 PDT 2020


Dear Wenshe Liu,

I have done similar earlier during which i have obtained these pdbqt files
of the drugs. Hope this works for you.

Good luck!!

Regards,
MD Muzaffar Ur Rehman

On Tue, 31 Mar 2020 at 22:47, 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
>
> ________________________________________________
> --- ADL: AutoDock List  --- http://autodock.scripps.edu/mailing_list ---
>
>
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