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

Liu, Wenshe wliu at chem.tamu.edu
Thu Apr 2 08:37:35 PDT 2020


Thanks. I am reading the paper now. Best

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

On Apr 2, 2020, at 4:19 AM, Devl Devel <devl.development at gmail.com<mailto:devl.development at gmail.com>> wrote:

Hi Wenshe

Also look at papers like these
https://urldefense.proofpoint.com/v2/url?u=https-3A__chemrxiv.org_articles_Screening-5Fof-5FClinically-5FApproved-5Fand-5FInvestigation-5FDrugs-5Fas-5FPotential-5FInhibitors-5Fof-5FCOVID-2D19-5FMain-5FProtease-5FA-5FVirtual-5FDrug-5FRepurposing-5FStudy_12032712&d=DwIF-g&c=u6LDEWzohnDQ01ySGnxMzg&r=Qkb9b0LMyGqVO8u6ifwfpomibexzcfb7RB9XAnvEwWM&m=akHtVnxMnRWmpdrwaHZogNs3GvkX04ldqvkYkblyEzw&s=Yi08iAAI6iyPRWHVMUCvJ8DFpDZcmtO3B2VKiguIC0U&e=
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<mailto: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<mailto: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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