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

Liu, Wenshe wliu at chem.tamu.edu
Thu Apr 2 08:36:37 PDT 2020


Thanks for offering help. I have received all the files already. 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 9:29 AM, Gustavo Seabra <gustavo.seabra at gmail.com<mailto:gustavo.seabra at gmail.com>> wrote:

Hi,

You can get all the files in SDF format from DrugBank (https://urldefense.proofpoint.com/v2/url?u=http-3A__www.drugbank.ca&d=DwIF-g&c=u6LDEWzohnDQ01ySGnxMzg&r=Qkb9b0LMyGqVO8u6ifwfpomibexzcfb7RB9XAnvEwWM&m=qk6eGqh7AR70L05qeT_wXUznaX6FzPfINKQJ8nWjkUU&s=Hh2fToaYUbT72HWZRrcOzZyDAuKe_d4jzXVvQq62tF0&e= ),
and then converto to PDBQT using OpenBabel.

All the best,
--
Gustavo Seabra.


On Tue, Mar 31, 2020 at 1:17 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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