The talks of the workshop "METHODS IN MOLECULAR SIMULATIONS AND MACHINE LEARNING" organized by Acellera Therapeutics are now online: mmsml.org/talk-recordings #MachineLearning

Check DiffLinker in Hugging Face Spaces! 💊 Upload your fragments and link them. Demo: huggingface.co/spaces/igashov… Many thanks to Simon Duerr for a nice tutorial: huggingface.co/blog/spaces_3d…

Let s start the day with a nice MedChem Review ! thank you Peter Kenny 🇹🇹🇬🇧🇧🇷🇺🇦🌻🇪🇺🇲🇦🇬🇱 ACS Division of Medicinal Chemistry pubs.acs.org/doi/10.1021/ac…

An excellent educational review on the action potential fundamentals Advances in Physiology Education highlighting important difference between invertebrate and mammalian AP ➡️ bit.ly/3hUBaTZ

Our paper is finally out in Cell! cell.com/cell/fulltext/… During the revision, we solved one more structure (H225F or KALI), performed more electrophysiological, computational, spectroscopic, and biochemical experiments, and conducted optogenetics experiments using KALI. (1/n)

Visualize result of molshap #RDKit #chemoinformatics #memo iwatobipen.wordpress.com/2023/09/03/vis…

Heading to attend Naples, Italy to present my work at potassium ion channel PRIME STUDY Neurotargeting @ UiB Biorecognition Universitetet i Bergen kv7channelssymposium.org

🧬 Our new study challenges boundaries between #NeuroPsychiatric & #InsulinResistance conditions, revealing genetic sharing across 109 regions, including #MHC, enriched #pathways, likely causal variants, and possible #DrugTargets! 🧠💊 🌟Read it here 📖 medrxiv.org/content/10.110…

If you have bulk RNAseq data, this is a very nice interactive dashboard to share it with the wet biologists degust.erc.monash.edu

neurosnap.ai/services?gad_s…

Structures of channels in Open conformation are rare. Thrilled to share our latest manuscript.. Structural basis for hyperpolarization-dependent opening of human HCN1 channel disq.us/t/4p78xec

Excited to share our #MultiRegion #SingleCell dissection of #Alzheimers out in nature today studying #Reelin in #RegionSpecific #NeuronalVulnerability, #CholineMetabolism and #PolyAmineBiosynthesis in #CognitiveResilience, #Astrocyte diversity, #Thalamus-specific #Interneurons,

JCIM JCIM & JCTC Journals has a new special issue about Chemical Compound Space Exploration by Multiscale High-Throughput Screening and #MachineLearning. Check the editorial by Ganna (Anya) Gryn’ova 🇺🇦 Tristan Bereau Rebecca Wade Nullius in verba, me, others for more info! #compchem pubs.acs.org/doi/10.1021/ac…

Can Current Molecular Docking Methods Accurately Predict RNA Inhibitors? #RNA #Docking pubs.acs.org/doi/10.1021/ac… Juliyan (Kavinda) Gunasinghe Taufiq Rahman #JCIM Vol64 Issue15 #compchem

Improved higher resolution cryo-EM structures reveal the binding modes of hERG channel inhibitors | Structure cell.com/structure/full…

Big news for #DrugDiscovery! 🎉BioChemGraph team released its first dataset, linking 17K+ PDB-ligand complexes to 39K ChEMBL Database bioactivity records in Protein Data Bank & 32K @CCDC IDs in UniChem, speeding drug discovery & repurposing! 🎯 Explore here: ebi.ac.uk/about/news/upd… #OpenData

molli: A General Purpose Python Toolkit for Combinatorial Small Molecule Library Generation, Manipulation, and Feature Extraction pubs.acs.org/doi/10.1021/ac… N. Ian Rinehart #JCIM Vol64 Issue21 #ApplicationNote

Two resources to learn bioinformatics yourself: 1. Path to a free self-taught education in Bioinformatics! github.com/ossu/bioinform… #bioinformatics

Machine Learning in Drug Discovery Resources page updated for 2025. github.com/PatWalters/res…

Interpretable Deep-Learning pKa Prediction for Small Molecule Drugs via Atomic Sensitivity Analysis pubs.acs.org/doi/10.1021/ac… Joseph DeCorte Jeff Rathmell Jens Meiler Lab Vanderbilt University #JCIM Vol65 Issue1 #MachineLearning #DeepLearning