PostEra

Submission DR.-CSI-7ec

COVID COVID_submissions
#1

Topic automatically created for discussing the designs at:
https://covid.postera.ai/covid/submissions/DR.-CSI-7ec

#2

Dear Matt,
I’ve emailed the list of compounds to you and alpha as early on march 29 and uploaded the several times but for some reason didnot uploaded. Also emailed you regarding the problem. Finally after dividing the list was able to see the corect list of compounds.

These set of the molecules here are based on the XChem fragments followed by docking in the active site. The strength of our molecules are as follows:

  1. Already synthesized and present in my lab.

  2. Based on the reported four hit fragment from XChem frangments.

  3. The same fragments are present in different cores with different substitution pattern.

  4. We have mapped some of the molecules in the active site and fit nicely.

  5. If you see the fragments from the screen and our molecules they will give an overview of SAR and the chemical spaces around these fragments and cores.
    We believe this can be a very good starting point which can be extended further. Moreover as these molecules are sitting in the lab.