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

Mahmoud A. A. Ibrahim m.ibrahim at compchem.net
Thu Sep 10 06:08:02 PDT 2020


Dear Prof. Wenshe Ray and Radu
If you couldn't find the requested files, please contact us and we are
happy to offer them for you for free.
For our database, you could read the following article demonstrating the
preparation of the database:
https://www.tandfonline.com/doi/full/10.1080/07391102.2020.1791958
Sincerely;
M. Ibrahim

On Thu, 10 Sep 2020 at 05:46, Radu TAMAIAN <radu.tamaian at icsi.ro> wrote:

> Hello,
>
>
> I already work with my partners at an article and we have the optimized
> pdbqt files for some of the approved antiviral drugs.
>
> I already screened the main protease of SARS-CoV-2 with Audodock Vina and
> I have some good feed-back.  I'm testing now several docking procedures, so
> if you are interested to assemble together an article or jointly apply for
> funding, please contact me.
>
>
> Kind regards,
>
>
> Dr. Radu TAMAIAN, PhD in Biology
> National Research and Development Institute for Cryogenics and Isotopic
> Technologies – ICSI Rm. Vâlcea
> ICSI Analytics
> Phone: 004-0250-732744 (extension: 189)
> Fax: 004-0250-732746
> E-mail 1 (office): radu.tamaian at icsi.ro
> E-mail 2 (home): radu.tamaian at gmail.com
> Web (PharmaLedger Project): https://cordis.europa.eu/project/id/853992
> Orchid ID: http://orcid.org/0000-0001-6380-1460
>
> ________________________________
> From: autodock-bounces at scripps.edu <autodock-bounces at scripps.edu> on
> behalf of Bennion, Brian <bennion1 at llnl.gov>
> Sent: Tuesday, March 31, 2020 10:55:05 PM
> To: Wenshe Liu; autodock at scripps.edu
> Subject: Re: ADL: pdbqt files for all FDA approved drugs for a COVID-19
> project
>
> If you ca wait a week these files will be available to the world from our
> servers at Llnl. We have prepared these and all world approved drugs
>
>
> ---
> Sent from Workspace ONE Boxer<https://whatisworkspaceone.com/boxer>
>
> On March 31, 2020 at 10:18:50 AM PDT, 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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>

-- 
Mahmoud A. A. Ibrahim
Head of CompChem Lab, Chemistry Department,
Faculty of Science, Minia University, Minia 61519, Egypt.
Email: m.ibrahim at compchem.net
            m.ibrahim at mu.edu.eg
Website: www.compchem.net


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