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

Liu, Wenshe wliu at chem.tamu.edu
Thu Apr 2 08:38:26 PDT 2020


I have all the necessary files already. Thanks for offering help.

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 12:07 AM, Miro Astore <miro.astore at gmail.com<mailto:miro.astore at gmail.com>> wrote:

Hi, if you can get me a zip file with all the pdbs I can make you the
pdbqt files really eaily I just don't have time to find the pdb files
myself.

Best, Miro

On Wed, Apr 1, 2020 at 4:17 AM 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

________________________________________________
--- ADL: AutoDock List  --- https://urldefense.proofpoint.com/v2/url?u=http-3A__autodock.scripps.edu_mailing-5Flist&d=DwICAg&c=u6LDEWzohnDQ01ySGnxMzg&r=Qkb9b0LMyGqVO8u6ifwfpomibexzcfb7RB9XAnvEwWM&m=9QddyFWrbM5N_h0P0BnAgs58rpgPJ1Xf2sLrqCvAgas&s=IgujlmiQl7CUcSytDQVZOWvFs2YW3R2UphdNGbprPPY&e=  ---



--
Miro A. Astore   (he/him)
PhD Candidate | Computational Biophysics
Office 434 A28 School of Physics
University of Sydney


________________________________________________
--- ADL: AutoDock List  --- https://urldefense.proofpoint.com/v2/url?u=http-3A__autodock.scripps.edu_mailing-5Flist&d=DwICAg&c=u6LDEWzohnDQ01ySGnxMzg&r=Qkb9b0LMyGqVO8u6ifwfpomibexzcfb7RB9XAnvEwWM&m=9QddyFWrbM5N_h0P0BnAgs58rpgPJ1Xf2sLrqCvAgas&s=IgujlmiQl7CUcSytDQVZOWvFs2YW3R2UphdNGbprPPY&e=  ---



More information about the autodock mailing list