Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/TRY-UNI-2eddb1ff
What a nice assay result from this submission!
With only a cLogP of 2.45, a lot of extra affinity can still be gained with alkyl substitution.
Great work from Tryfon.
How stable are these beta-lactam aromatic hemi-aminals?
2 Likes
The merge between
TRY-UNI-714a760b-6 and BAR-COM-4e090d3a-39 is indeed a nice merge! It seems beneficial to target this pocket, as speculated initially (due to “26”, the unfavorable hydration cluster).
Inserting the images of the initial methods that I used; https://docs.google.com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit
@mc-robinson would it be benificial if I share these watermaps somewhere centrally? (I shared them in my g-drive now)
1 Like
Hi @bart.lenselink, thanks – that’s really interesting about the hydration cluster. I think maybe posting them in https://discuss.postera.ai/c/covid/docking-results/14 would be most beneficial. I’m not a docking expert, but are these water-maps easy to use in other software outside the suite of software in which they were created?