#Research Group @DCBunibern | #Cheminformatics | #Peptide #Chemistry | #SmallMolecule #DrugDiscovery | #OrganicSynthesis
Berne, Switzerland
Joined May 2016
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🥳Check out our latest paper "Assigning the stereochemistry of natural products by machine learning" by Markus Orsi and @jrjrjlr in Journal of Cheminformatics! Read the full story: link.springer.com/article/10…
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🥳Check out our latest book chapter "Large chemical spaces—Modeling and searching of large chemical spaces" by Markus Orsi and @jrjrjlr in Comprehensive Medicinal Chemistry!
Read the full story: sciencedirect.com/science/ch…
@DCBPunibern @reymondgroup @unibern
🥳Check out our latest publication "Nested TMAPs to Visualize Billions of Molecules" by @afloresep and @jrjrjlr in Journal of Chemical Information and Modeling!
👉Read the full story: pubs.acs.org/doi/10.1021/acs…
Visit Chelombus website: chelombus.gdb.tools/database…
🎊Check out our latest preprint "Sampling a GDB-20 Database of 32 Trillion Drug-Like Molecules by Generative Artificial Intelligence" by @Ye_Buehler, Sacha Javor, and @jrjrjlr in #ChemRxiv!
👉Read it here: chemrxiv.org/doi/full/10.264…
@DCBPunibern @unibern #chemtwitter #chemicalspace
🎉Check out our latest publication "Polypharmacology Browser PPB3: A Web-Based Deep Learning Tool for Target Prediction Using ChEMBL Data" by @MaedehDarsaraee, Sacha Javor and @jrjrjlr in Journal of Chemical Information and Modeling!
👉Read the full story: pubs.acs.org/doi/10.1021/acs…
🎉Check out our latest publication "Data Augmentation in a Triple Transformer Loop Retrosynthesis Model" by @Yeslookingfor, @DavidKreutter, and @jrjrjlr in Digital Discovery!
👉Read it here: pubs.rsc.org/en/content/arti…
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🎉Check out our latest publication "Spirocyclic Diamine Scaffolds for Medicinal Chemistry" by @AlineCarrel, @afloresep, @MaedehDarsaraee and @jrjrjlr in @HelvChimActa!
👉Read the full paper here: onlinelibrary.wiley.com/doi/…
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🎊Check out our latest publication "Diversifying the Triquinazine Scaffold of a Janus Kinase Inhibitor" by @kleni15, Kris Meier, Johanna-Dorothea Feuchter, Sacha Javor, @chemmeirelles and @jrjrjlr in RSC Medicinal Chemistry!
Read the full version here👉pubs.rsc.org/en/content/arti…
🎊The Front Cover Art for our recent paper: A View on Molecular Complexity from the GDB Chemical Space @Ye_Buehler @jrjrjlr is out @JCIM_JCTC!
👉pubs.acs.org/doi/10.1021/acs…
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#MyACSCover #chemicalspace #drugdiscovery #molecules #chemtwitter
🎊Check out our latest preprint "Polypharmacology Browser PPB3: A Web-based Deep Learning Tool for Target Prediction Using ChEMBL Data" by @MaedehDarsaraee, Sacha Javor and
@jrjrjlr in @ChemRxiv!
PPB3 website: ppb3.gdb.tools/
👉Read the full story: chemrxiv.org/engage/chemrxiv…
🎊Our paper "A View on Molecular Complexity from the GDB Chemical Space" by @Ye_Buehler and @jrjrjlr, is now published @JCIM_JCTC!
Dive into the full article👉 pubs.acs.org/doi/full/10.102…
@ACSPublications @DCBPunibern @unibern #cheminformatics #molecular #chemicalspace #chemtwitter
🎊Check out our latest publication "Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology" in Journal of the Medicinal Chemistry!
Read the full version here👉pubs.acs.org/doi/10.1021/acs…
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Authors: @AlineCarrel , Adonis Yiannakas, Jaap-Jan Roukens, Ines Reynoso-Moreno, Markus Orsi, Amol Thakkar, Josep Arus-Pous, Daniele Pellegata, Jürg Gertsch, and @jrjrjlr.
🎊Check out our latest publication "Antimicrobial Peptide-Peptoid Macrocycles from the Polymyxin B2 Chemical Space" by @bonvin15 , Markus Orsi, @ThierryPaschoud, Ashvin Gopalasingam, Jérémie Reusser, Thilo Köhler, Christian van Delden, and @jrjrjlr in @angew_chem!
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Read the full version👉
onlinelibrary.wiley.com/doi/…
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.
#PDGA #antimicrobial_peptide
🎉Our latest paper "Chemical space as a unifying theme for chemistry" by @jrjrjlr is now published on @jcheminf!
Read the full version here👉jcheminf.biomedcentral.com/a…
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#cheminformatics #chemical_space
🎉Our latest publication "Predicting Polypharmacology with Web-Based Tools" by @MaedehDarsaraee , Sacha Javor, and @jrjrjlr is published on @WileyGlobal!
Read it here👉onlinelibrary.wiley.com/doi/…
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#polypharmacology #target_prediction #fingerprint #chembl
🎊Our latest review "Chemical Space for Peptide-based Antimicrobials" by @MarkusOrsi, @HippolytePrsn, @bonvin15, @ThierryPaschoud, Basak Olcay, Xiaoling Hu, Sacha Javor, and @jrjrjlr is published on @CHIMIA_journal!
Read it here👉chimia.ch/chimia/article/vie…
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🎉Our latest paper "Stereorandomized Oncocins with Preserved Ribosome Binding andAntibacterial Activity" is now published on @ACSBioMed!
Read it here👉pubs.acs.org/doi/10.1021/acs…
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#oncocin #antibacterial #AMP
Written by Bee Ha Gan, @bonvin15, @ThierryPaschoud, @HippolytePrsn, Jérémie Reusser, @geo_tsai_, Robert Rauscher, Thilo Köhler, Christian van Delden, Norbert Polacek, and @jrjrjlr.