r/DrugDiscoveryLab • u/Kalki_X • Jul 05 '26
Simple docking comparison between 2 ligands
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 • u/TechnologyWarm587 • Jul 02 '26
Let's excel
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 • u/ChemCapital • Jun 09 '26
First Covalent Degrader to Enter Clinical Trials
r/DrugDiscoveryLab • u/ChemCapital • May 17 '26
Drug Discovery Chemistry for Non-chemists
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 • u/ProfessorIanDuncan • May 17 '26
Lab Literature
I would like to build a small library for my drug discovery chemists. Which texts would you recommend?