CYB003, is as novel as putting a mustache on the Mona Lisa. It's like trying to make a goldfish breakdance. No matter how you spin it, it's still a fish with some questionable dance moves. CYB003, the equivalent of giving a toupee to a bald eagle! 😂🦅🎩

My 2-year-old, the “Quantum Quack,” thinks he’s mastered quantum mechanics, but he’s still trying to figure out how to use a potty! 🚽👶🔬😂

If one were to separately model the binding of beta-arrestin to 5-HT2AR and the binding of G protein, it’s plausible to identify the most stable complexes for each. One could then run a HTVS of the shape of the binding site. This seems like it might work for making biased agonist

Woohoo 🎉finally.

To all of my computational in silico friends out there. Definitely apply.

This is a big deal. CB1-βarr1 complex bound to the synthetic cannabinoid MDMB-Fubinaca (FUB). The ability to screen for biased ligands is now possible at least for CB1. I haven’t yet seen the structure as it’s not yet on the PBD. Ill be checking every hour cell.com/cell/fulltext/…

Occasionally, peculiar molecules surface during virtual drug screenings and one such example is identified as a serotonin 2a agonist. If concerns arise about the challenging synthesis due to numerous chiral carbons, rest assured that Molport offers it for sale at $29 for 20 mg.

They screened 1.6 billion molecules. The sheer size of a library that large is impressive. How long will it be before many of these chemotypes are being sold on the internet as research chemicals?

If you are into psychedelic drug development this is a fantastic segment to listen to. e/hed 🥳 psychedelicstoday.com/2024/03/01/pt4…

Incredible. Will have to try out alpha fold 3 ASAP.

F.D.A. Panel Rejects MDMA-Aided Therapy for PTSD. The panel of advisers to the Food and Drug Administration voted 10-1 against the overall benefits of MDMA when used to treat post-traumatic stress disorder.

Screened two nearby binding sites and found significant molecular overlap, yielding 100-200 molecules. I need to combine them into one molecule at these points. Manual drawing in ChemDraw is too time-consuming. Any efficient methods?

Although this podcast is 4 hours long, it contains a wealth of insightful information about cannabis. The video includes timestamps, making it easy to jump to any specific topics that interest you.

BREAKING NEWS The Royal Swedish Academy of Sciences has decided to award the 2024 #NobelPrize in Chemistry with one half to David Baker “for computational protein design” and the other half jointly to Demis Hassabis and John M. Jumper “for protein structure prediction.”

The binding modes of serotonin 2A agonists (blue) vs. antagonists (red) are clear when superimposed. Antagonists occupy space that agonists do not.

Started using the paid version of ChatGPT—it’s incredible. Uploaded an Excel with 150 ligands docked to 150 PDB files and gave it plain English commands: separate files, analyze docking scores, run a 2-way ANOVA & Tukey test. Saved hours—what would’ve taken 2 hrs took 10 min!”

I couldn’t find any academic literature on nitrogen-containing 2C-B bioisosteres of this type. A convenient precursor, 2,5-dimethoxypyridine, is readily available and relatively inexpensive through suppliers like MolPort, Maybe someone has made them does anyone know?

AlphaFold 3 is amazing at predicting protein structures and ligand interactions—like accurately predicting ATP's binding site on EGFR. However, it still underperforms compared to X-ray/cryo-EM. Even a 1Å residue shift can cause issues. Excited to share more in my upcoming paper!

DMT bound to the serotonin 2A receptor (PDB: 9AS1) in an MD simulation. Key interactions: H-bonds (THR160, SER242), cation-π (PHE339), π-π stack (PHE340), salt bridge (ASP155). From Gumpper et al. 👇 🔗 nature.com/articles/s4146…

We didn’t take DMT—we became DMT. Just tripped inside the serotonin 2A receptor in VR using Nanome . DMT’s locked in like it’s on the receptor’s VIP list—ego death via hydrogen bonds. Full trip report: youtu.be/r4D4TJ9JbMU?t=… Paper: nature.com/articles/s4146…