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

Devl Devel devl.development at gmail.com
Thu Apr 2 02:19:13 PDT 2020


Hi Wenshe

Also look at papers like these
https://chemrxiv.org/articles/Screening_of_Clinically_Approved_and_Investigation_Drugs_as_Potential_Inhibitors_of_COVID-19_Main_Protease_A_Virtual_Drug_Repurposing_Study/12032712
they
used "7922 FDA approved small molecule drugs as well as compounds in
clinical investigation from NIH Chemical Genomics Center (NCGC)
Pharmaceutical Collection (NPC) database in our drug repurposing study"
this might help you find data or you could build on what they did.

Best of luck

On Tue, Mar 31, 2020 at 8:51 PM DUNYA LAFTA MOHAMMED Kufa <
dunyal.mohammed at uokufa.edu.iq> wrote:

> Dear Winshi from structure of Drugs you can use pubchem files or there is
> alot of software can help try
> Openbabel
> I need to test some drugs against virus could you help us
>
>
> On Tue, 31 Mar 2020, 8:18 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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>


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