Closing the #CADD #AI #SBDD #loop - From #GPCR structures to #RNN #denovo #drugdesign and back again! Morgan Thomas Noel O'Boyle (@[email protected]) @AndreasBenderUK chemrxiv.org/engage/chemrxi…

Comparative study and new #nomenclature #Allosteric #GPCR binding sites Sonja Peter ALLODD pubs.acs.org/doi/10.1021/ac…

Check out our latest paper with Sonja Peter, Chris de Graaf, ALLODD, Nxera Pharma, on the systematic annotation and ligandability assessment of allosteric GPCR binding sites. pubs.acs.org/doi/10.1021/ac…

🎉 Exciting News! 🎉 We are thrilled to announce that ESR10 Sonja Peter Sonja Peter (allodd-itn.eu/esr10.html) Nxera Pharma presented her latest research at the 9th RSC-BMCS/RSC-SCI Symposium on GPCRs in Medicinal Chemistry! RSC BMCS 🧬🔬 💊 #allostery #compchem #ALLODD_ITN

Via #Bluesky bsky.app/profile/cdg-gp…

Moving #CADD #AI for #GPCR #SBDD posts and discussions to #Bluesky ! bsky.app/profile/cdg-gp…

Moving #CompChem #structural #cheminformatics #bioinformatics #CADD for #GPCR #SBDD posts and discussions to #Bluesky ! bsky.app/profile/cdg-gp… pubs.acs.org/doi/10.1021/ac…

Chris de Graaf ハーモニカ聴きたいな😊

Happy that ChEBI has been recognised as a Global Core Biodata Resource serving the community as a database and as an Ontology :)

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential #Allostery #GPCR pubs.acs.org/doi/10.1021/ac… Sonja Peter Noel O'Boyle (@[email protected]) David Bajusz RCNS MedChem Research Group Brian Bender Chris de Graaf ALLODD Nxera Pharma #JCIM Vol64 Issue21 #compchem

Not entirely surprising and nicely done! nature.com/articles/s4146…

#StructuralBiology insights into #Genetic #GPCR variations identified in the UK 100,000 Genomes Project with differentiating effects on peptide (affected) vs. small molecule agonists (not affected) #pharmacology nature.com/articles/s4146…

We have started Day 2 for the workshop "Predicting and understanding drug-target binding kinetics via molecular simulations" in CECAM-HQ! Chris de Graaf and Christa Müller have started this morning's program. Co-organised by: Rebecca Wade, Ariane Nunes Alves, S. Wolf & G. Bottegoni

#DrugDiscovery #AI: researchers designed a deep learning model for the discovery and design of small molecules that meet specific target endpoints from chemical language representation data. The model could significantly enhance drug discovery efficiency nature.com/articles/s4146…

Closing the loop on #GenAI for #GPCR #SBDD nature.com/articles/s4146… tinyurl.com/yeyhfr7j

We’re excited to share that we have published a paper in Nature Communications that outlines our use of structure-based drug design combined with AI to discover new molecules that bind to the adenosine A2A receptor. Check it out here: nature.com/articles/s4146…

Nature Communications誌論文は7/1公開 nature.com/articles/s4146…