This is a docking of a newer submission that @edgriffen alerted me to, which had been submitted to the site after I had already completed my docking of the submitted designs. Ed was targeting the Gln/Asn residues we believe is important in discriminating actives from inactives, so I’ve docked this entry into the same docking model I reported results for in my previous post:
This structure docks with a score of ~ -9.3, which would be in within the score cutoff I had used to select hits, and given the low MW of this structure, would represent a fairly efficient score.
DOCKED_POSES.sdf (2.9 KB)
The submission/design is detailed in the following post by Ed:
https://postera.ai/covid/submissions/c9f55a56-7845-49e0-9975-e8dc260253ef
Please let me know if you have any questions, this structure should in my opinion be considered for synthesis!