RT @cressetgroup
💬 A glowing review for Flare™ from The University of Cambridge!

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https://www.cresset-group.com/software/flare/

#university #academia #drugdiscovery #medicinalchemistry #drugdesign #medchem #computationalchemistry #compchem #cheminformatics #CADD

@emi Ideal #hormone (or hormone analog) would be a "mixed agonist" at both E and T receptors, and inactive at other possible binding sites. A masterpiece of #ComputationalChemistry, assuming it's even possible.

A satisfying Pericyclic ene reaction potential energy surface constructed of 441 DFT data points in water. Multiple failures to optimize the step-wise transition-states (pure x or y axis) led us to this happy pathway (in red) and a beautiful lateral frequency at the top (animated at left) #quantumphysics #computationalchemistry

Hey #Cheminformatics and #ComputationalChemistry researchers who made the move over here. I created this list which should make it easy to network here. Let me know if you want to be added.
https://cheminformatics.netlify.app

Alternatively, just open a PR here: https://github.com/daenuprobst/Mastodon-Cheminformaticians