PostEra

Call 2 - MedChem Selection - docking results

COVID Design
#1

@JohnChodera
Docking results from John on the 204 compounds that were selected by the medchemist team in the second call.
Docked results ready here:
https://github.com/FoldingAtHome/covid-moonshot/tree/master/moonshot-submissions

@reskyner: See the SDF here:

https://github.com/FoldingAtHome/covid-moonshot/blob/master/moonshot-submissions/COVID_MS_final_selection_round_2-docked.sdf

Only 179 made it through (I think because some had a nitrile as well, confusing the detection of covalent warheads). I’m working on fixing that now.

Thanks John!
Rachael, will it be on fragalysis soon?
John, do you need help with the ones that failed?

1 Like
#2

Quick update here:

  • I’ve updated the scripts to filter out nitriles if multiple warheads are found
  • I think @reskyner is posting the final SD tag format for the SDF files in the morning!
#3

@JohnChodera: the specification and a link to some code to validate with are now here: Providing computed poses for others to look at