🎊Check out our latest preprint "Sampling a GDB-20 Database of 32 Trillion Drug-Like Molecules by Generative Artificial Intelligence" by @yebuehler.bsky.social , Sacha Javor, and Jean-Louis Reymond in #ChemRxiv!
👉Read it here: chemrxiv.org/doi/full/10....
@reymondgroup.bsky.social #chemical_space

🎉Check out our latest publication "Polypharmacology Browser PPB3: A Web-Based Deep Learning Tool for Target Prediction Using ChEMBL Data" by @maedehdarsaraee.bsky.social, Sacha Javor and Jean-Louis Reymond in Journal of Chemical Information and Modeling!
👉Read it here: pubs.acs.org/doi/10.1021/...

🎉Check out our latest publication "Data Augmentation in a Triple Transformer Loop Retrosynthesis Model" by Yves Grandjean, David Kreutter and Jean-Louis Reymond in Digital Discovery!
👉Read it here: pubs.rsc.org/en/content/a...

🎉Our latest paper "Spirocyclic Diamine Scaffolds for Medicinal Chemistry" by Aline Carrel, Alejandro Flores, @maedehdarsaraee.bsky.social and Jean-Louis Reymond is now published in HELVETICA!
Read the full version here👉 onlinelibrary.wiley.com/doi/10.1002/...

Diversifying the triquinazine scaffold of a Janus kinase inhibitor The exploration of novel three-dimensional scaffolds remains essential for expanding chemical space and discovering new bioactive molecules. Here, we describe a robust synthetic strategy that enables ...

🎊 Our latest paper "Diversifying the Triquinazine Scaffold of a Janus Kinase Inhibitor" by Kleni Mulliri, Kris Meier, Johanna-Dorothea Feuchter, Sacha Javor, Matheus A. Meirelles and Jean-Louis Reymond is published on RSC Medicinal Chemistry! Read the full version here 👉 pubs.rsc.org/en/content/a...

🎊The Front Cover Art for our recent paper: A View on Molecular Complexity from the GDB Chemical Space
@yebuehler.bsky.social and Jean-Louis Reymond is now out @JCIM!
👉 tinyurl.com/yc4ufsfw
@acs.org @pubs.acs.org @unibe.ch @DCBPunibern
#MyACSCover #chemicalspace #drugdiscovery #molecules

🎊Check out our latest preprint "Polypharmacology Browser PPB3: A Web-based Deep Learning Tool for Target Prediction Using ChEMBL Data" by @maedehdarsaraee.bsky.social, Sacha Javor and Jean-Louis Reymond in @chemrxiv.org!
PPB3 website: ppb3.gdb.tools
👉Read the full story: chemrxiv.org/engage/chemr...

🎊Our paper "A View on Molecular Complexity from the GDB Chemical Space" by @yebuehler.bsky.social‬ and Jean-Louis Reymond, is now published @JCIM_JCTC!
Dive into the full article 👉https://tinyurl.com/dda4ck92
‪@pubs.acs.org‬ @unibe.ch‬ @DCBPunibern
#cheminformatics #molecular #chemicalspace

Authors: Aline Carrel, Adonis Yiannakas, Jaap-Jan Roukens, Ines Reynoso-Moreno, @markusorsi.bsky.social, @amolthakkar.bsky.social, Josep Arus-Pous, Daniele Pellegata, Jürg Gertsch, and Jean-Louis Reymond.
@reymondgroup.bsky.social

🎉 Our latest paper "Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology" is now published in Journal of Medicinal Chemistry!
Read the full version here👉https://pubs.acs.org/doi/10.1021/acs.jmedchem.4c02549

Antimicrobial Peptide‐Peptoid Macrocycles from the Polymyxin B2 Chemical Space We optimized mixed peptide-peptoid sequences for molecular similarity to the macrocyclic lipopeptide antibiotic polymyxin B2 (PMB2) using a genetic algorithm. Synthesis and testing of top-scoring com...

Read the full version 👉 onlinelibrary.wiley.com/doi/10.1002/...
In this work, we used a genetic algorithm to design PMB2-like macrocycles with similar antimicrobial activity and lower toxicity, offering a general strategy to explore macrocyclic natural products.
#genetic_algorithm #antimicrobial

🎉Our latest paper "Antimicrobial Peptide-Peptoid Macrocycles from the Polymyxin B2 Chemical Space" by Etienne Bonvin, @markusorsi.bsky.social, Thierry Paschoud, Ashvin Gopalasingam, Jérémie Reusser, Thilo Köhler, Christian van Delden, and Jean-Louis Reymond is now published in Angewandte Chemie!

Assigning the Stereochemistry of Natural Products by Machine Learning Nature has settled for L-chirality for proteinogenic amino acids and D-chirality for the carbohydrate backbone of nucleotides. Here we asked the question whether stereochemical patterns might also exi...

Excited to share an update on our NPstereo tool! Here's what's new:

- Fixed previous data leakage issues
- Now supports partial stereochemical assignments
- Added practical examples for newly identified natural products

Enjoy exploring the updates!

chemrxiv.org/engage/chemr...

🎉Our latest paper "Chemical space as a unifying theme for chemistry" by Jean-Louis Reymond is now published on Journal of Cheminformatics!

Read it here👉
jcheminf.biomedcentral.com/articles/10....

#cheminformatics #chemical_space

🎉Our latest publication "Predicting Polypharmacology with Web-Based Tools" by @maedehdarsaraee.bsky.social, Sacha Javor, and Jean-Louis Reymond is now published on Wiley!
Read it here👉
onlinelibrary.wiley.com/doi/abs/10.1...

#DCBP
#polypharmacology
#target_prediction
#chembl
#fingerprint
#ML

🌟 Excited to join BlueSky! 🌟
We are the Reymond Group from the Department of Chemistry, Biochemistry, and Pharmacy at the University of Bern. Our passion lies in cheminformatics, peptide chemistry, small molecule and organic synthesis. Stay tuned for updates from our lab!
#reymondgroup #unibern