[phenixbb] COVID-19 - help design protease inhibitors - 1st round Thurs midnight

Frank Von Delft frank.vondelft at sgc.ox.ac.uk
Wed Mar 25 17:36:11 PDT 2020

To all you structural biologists locked out of your labs, bored with answering emails or writing your non-COVID paper, and itching all your lives to be medicinal chemists, here's your chance:


And you get to do something directly on COVID too.

It's easy:

  *   stare at the pile of fragments we found bound to the SARS-CoV-2 Main Protease in our somewhat epic XChem fragment screen<https://www.diamond.ac.uk/covid-19/for-scientists/Main-protease-structure-and-XChem.html> this month (alluded to by others)
  *   see if you can spot cool ways of (especially) merging those hits - or anything else
  *   draw the compound onto that page
  *   hit submit

It's actually a bit harder than it sounds - so we're betting that many brains will crack the nut of hitting potency in one go (!).

We will do the rest - well, we'll try, if the Filters Approve and the Funds Permit -- and even for that, you can contribute, or tell people that could contribute (details on that page).

First collection closes tomorrow (Thurs) midnight Pacific Time (but there will be more).

Yes, it is a huge social experiment and a total crapshoot - but we must do something!  So thank you for all and any help...

*** Do forward to anybody relevant, especially experienced medicinal chemists.

*** If you know virology labs set up to do SARS-CoV-2 assays, email the address on that page.

*** If you have help to offer or wisdom to share, do so on the forums on that page

*** If you want to use the data for anything else - PLEASE DO - we were anxious to push it out ahead of PDB release cycle or getting preprint written.


Prof Frank von Delft
Professor for Structural Chemical Biology

Principal Beamline Scientist: I04-1 and XChem
Diamond Light Source
+44 1235 778997 (office: M,T,T)
+44 7471 026103 (mobile)

Principal Investigator: Protein Crystallography
Structural Genomics Consortium
Oxford University
+44 1865 617583 (office: W,F)

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