Chris de Graaf

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

#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…

強化学習と構造に基づく薬物設計を用いたナノモルアデノシンA 2A受容体リガンドの同定 nature.com/articles/s4146… 復活の狼煙かもね。

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: #Abs1" target="_blank" rel="nofollow noopener">nature.com/articles/s4146…

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

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_C, @anunesalves, S. Wolf & G. Bottegoni

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…

Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential #Allostery #GPCR pubs.acs.org/doi/10.1021/ac… @SonjaPeter4 @baoilleach @bajuszdavid @keserulab @BenderSci @Chris_de_Graaf @ALLODD_ITN @NxeraPharma #JCIM Vol64 Issue21 #compchem

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

@Chris_de_Graaf ハーモニカ聴きたいな😊

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…

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

Via #Bluesky bsky.app/profile/cdg-gp…

🎉 Exciting News! 🎉 We are thrilled to announce that ESR10 Sonja Peter @SonjaPeter4 (allodd-itn.eu/esr10.html) @NxeraPharma presented her latest research at the 9th RSC-BMCS/RSC-SCI Symposium on GPCRs in Medicinal Chemistry! @RSC_BMCS 🧬🔬 💊 #allostery #compchem #ALLODD_ITN

Check out our latest paper with @SonjaPeter4, @Chris_de_Graaf, @ALLODD_ITN, @NxeraPharma, on the systematic annotation and ligandability assessment of allosteric GPCR binding sites. pubs.acs.org/doi/10.1021/ac…

Comparative study and new #nomenclature #Allosteric #GPCR binding sites @SonjaPeter4 @ALLODD_ITN pubs.acs.org/doi/10.1021/ac…

Closing the #CADD #AI #SBDD #loop - From #GPCR structures to #RNN #denovo #drugdesign and back again! @MorganThomas263 @baoilleach @AndreasBenderUK chemrxiv.org/engage/chemrxi…