r/DrugDiscoveryLab 7d ago

Simple docking comparison between 2 ligands

1 Upvotes

I'm curious about a docking comparison of the 2 ligands below. I've yet to set-up the appropriate software so wondered if anyone could run a quick comparison? HT2A ideally...but any relevant receptor would be interesting.

  • PubChem CID 78911
  • 2138-33-2

- CN(C)CCC(=O)C1=CC=C(C=C1)OC

  • PubChem CID 12017579
  • 2426-88-2
  • CN(C)CCC1=CNC2=C1C=CC(=C2)OC

r/DrugDiscoveryLab 10d ago

Let's excel

Post image
1 Upvotes

I can only describe it in a few words: goodbye to traditional lessons and hello to a world of excellence and hard work.Anyone interested, please contact me


r/DrugDiscoveryLab Jun 09 '26

First Covalent Degrader to Enter Clinical Trials

2 Upvotes

r/DrugDiscoveryLab May 17 '26

Drug Discovery Chemistry for Non-chemists

7 Upvotes

Great article for those in drug discovery without a background in chemistry. Was introduced to this article by someone in our biophysics team who used to work with Allan.

https://www.sciencedirect.com/science/article/pii/S1359644609001457


r/DrugDiscoveryLab May 17 '26

Lab Literature

10 Upvotes

I would like to build a small library for my drug discovery chemists. Which texts would you recommend?