A critical component of a successful CNS PET agent, shake flask LogD is often avoided due to cost or time constraints. Some of these methods could prove very use in CNS PET ligand discovery.

Alex Dickson I might be biased here but, as others have suggested, check out our TeachOpenCADD project at projects.volkamerlab.org/teachopencadd/… We _might_ be preparing a manuscript as we speak :) Pinging @DominiqueSydow for visibility too!

The Open Reaction Database is a promising database and schema to share chemical reactions, consider contributing and bookmarking, it surely will be 📈 in the future pubs.acs.org/doi/full/10.10…

Very fascinating piece of work! Looking forward to seeing where this goes.

9 Distance Measures in data science with algorithms. via: Dr. Ganapathi Pulipaka 🇺🇸

Wow!

It will be interesting to see how established radioligands bind these constructs (6240, 1451, etc).

Excited to share a new #postdoc opportunity at #GSKChemistry in Medchem. If you are interested in developing new methodologies for radiolabeling molecules and optimizing the translation from cold-to-hot conditions, apply at the link below! jobs.gsk.com/en-gb/jobs/326…

Here's a Colab notebook to easily run CHARMM-GUI systems with OpenMM on Google's dime (thanks Google!) colab.research.google.com/github/ADickso…

Delighted to introduce FEgrow: An Open-Source Molecular Builder and Free Energy Preparation Workflow! By Mateusz Bieniek BenCree Rachael Pirie Joshua Horton @drnataliej Now out on ChemRxiv #compchem: doi.org/10.26434/chemr… 🧵tweetorial...

MIT Jameel Clinic for AI & Health Octavian Ganea Hannes Stärk Regina Barzilay MIT ChemE Dept Lucky Pattanaik Fantastic work! Congrats! I have taken the liberty of creating a Google Colab for EquiBind. I hope you like it. colab.research.google.com/drive/1fiSxCe2…

Now that chemaxon had made it such that cxcalc is no longer free with an academic license, I wonder what people are using to enumerate protonation states for smiles strings.

Hello #chemtwitter - do you predict biologically relevant forms (tautomers, protonation states) at scale? I would appreciate a few minutes of your time. Please DM me.

Time to see how many of my work flows are broken on apple silicon..

Kjell Jorner You might find this useful: ljmartin.github.io/sideprojects/s…

Very nice work! Sometimes the easiest way to filter results from a screen is to look for the types of ligand/protein interactions you want. Also found the output pymol sessions very helpful for interpretation of the interaction fingerprints. pubs.acs.org/doi/10.1021/ac…

Ilya Sutskever (Parody) Well, my concerns have never been based on what humans do or don't (heck the overwhelming majority of humans don't do Math Olympiad either!)--but on how the human civilization came to formally define reasoning with guarantees. See 👇(via Machine Learning Street Talk) youtube.com/watch?v=2xFTNX…