Following their successful defenses this year, we congratulate our colleagues Levente Mihalovits and András Németh for getting their PhD degrees!

We congratulate our esteemed colleague, György Ferenczy, for being awarded with the Bruckner Győző Prize by the Hungarian Academy of Sciences, for his achievements in computational drug discovery! 👏👏

Conservation of Allosteric Ligand Binding Sites in G-Protein Coupled Receptors #GPCRs #allostery pubs.acs.org/doi/10.1021/ac… David Bajusz #vol62 #issue20 #JCIM #compchem

Excited and grateful for the #ERCStG of European Research Council (ERC). The “aCCuracy” project aims at predictive and affordable #quantum #chemistry #simulations. Please RT/share the available #compchem #PhD & #postdoc positions with interested candidates! details👇👉 fkt.bme.hu/~theoreticalch…

We congratulate our colleague, Péter Ábrányi-Balogh, for his recent achievements: in addition to being promoted to senior research fellow, Péter was recently awarded with the Zemplén Géza Prize for his work in organic and medicinal chemistry! 👏👏

Upcoming ALLODD webinar on "Design and synthesis of covalent allosteric probes" by György Keserű RCNS MedChem Research Group of Research Center for Natural Sciences, Hungary #Allostery #allosterism #drugdesign #compchem Link to webinar and more about ALLODD webinars: allodd-itn.eu/allodd-webinar…

New Paper from I04-1 in @NAR_Open doi.org/10.1093/nar/gk… (pdbe.org/5S71)

Our new online database, SH2db, for SH2 proteins with David Bajusz and RCNS MedChem Research Group has just been published on NAR doi.org/10.1093/nar/gk…

Our paper on the use of heterocyclic thiones as reversible covalent warheads is now online ChemPhysChem. Great collaboration with our colleagues at the University of Ljubljana! dx.doi.org/10.1002/cphc.2…

GproteinDb update brings new G protein- #GPCR couplings, AlphaFold2-multimer models, interface interactions and coupling selectivity analysis doi.org/10.1093/nar/gk…

Explore unprecedented binding sites on protein targets by screening #covalent heterocyclic MiniFrags. See how they work identifying novel #allosteric sites on HDAC8 is.gd/CdPLih Thanks Enamine Ltd 🇺🇦 for making the covalent MiniFrags available is.gd/7LN1sb

pharmacophore-optimized photoaffinity fragments-based hit discovery with improved hit rate and better sensitivity, and multiple binding sites, reported by RCNS MedChem Research Group Gunning Group nature.com/articles/s4200…

We are proud to share our first published work in the field of antibody-drug conjugates (ADCs). See our results with dibromopyrazines as novel #antibody rebridging agents and their application to produce diagnostic and therapeutic #ADC s. pubs.acs.org/doi/10.1021/ac…

Read our Nature Portfolio Behind the Paper blog post on our recent work on photoaffinity-based fragment libraries here: communities.springernature.com/posts/photorea…

In our latest paper, we are benchmarking uHTVS tools against published DEL datasets of different magnitudes. More details in 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…

Check out our latest paper on the role of the water network in protein-ligand binding. Fantastic collaboration with our colleagues from University of Pécs (UP) and Univ. Ljubljana. Janez Ilaš pubs.acs.org/doi/full/10.10…

Our joint work with the Martinek group of University of Szeged on local surface mimetics was featured on the cover of Angewandte Chemie! onlinelibrary.wiley.com/doi/10.1002/an…

Our work on the benchmarking of uHTVS workflows against DEL libraries was featured on the cover of JCIM JCIM & JCTC Journals. pubs.acs.org/doi/10.1021/ac…

The changing landscape of medicinal chemistry optimization nature.com/articles/s4157… This new article analyses oral drug candidates and their corresponding hit and lead compounds from recent years and from the early 2000s, and discusses the implications of the observed trends