Hi Frank, Congratulations on this impressive and valuable contribution to the efforts against covid and I applaud your transparency and crowdsourcing efforts on this global problem. Your team is really an inspiration to us all. We are working to get all your structures uploaded for our med chemists and comp chemist to analyze and hopefully they will be inspired to provide design ideas. One question, do you have any biochemical activity data for the compounds? Maybe I missed it in your link. Thanks again. All best, Nick
On Wed, Mar 25, 2020 at 8:36 PM Frank Von Delft <frank.vonde...@sgc.ox.ac.uk> wrote: > 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: > > https://covid.postera.ai/covid > > 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. > > > Frank > > > -- > 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) > > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1 > -- [This e-mail message may contain privileged, confidential and/or proprietary information of H3 Biomedicine. If you believe that it has been sent to you in error, please contact the sender immediately and delete the message including any attachments, without copying, using, or distributing any of the information contained therein. This e-mail message should not be interpreted to include a digital or electronic signature that can be used to authenticate an agreement, contract or other legal document, nor to reflect an intention to be bound to any legally-binding agreement or contract.] ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
