Radoslav Krivak

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Radoslav Krivak

Radoslav Krivak

@rdkbio

🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL 🔬 @IOCBPrague, prev. PhD @cusbg @matfyz

Prague Katılım Eylül 2010
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Radoslav Krivak
Radoslav Krivak@rdkbio·
How long does it take to predict ligand binding sites for all 220k proteins in the PDB? P2Rank 2.5 does it in 3 hours on a single CPU (16-core amd 5950x)—2x faster than the previous version 🚀. The SwissProt subset of AlphaFoldDB (540k proteins) takes even less: under 2 hours (proteins are smaller on average). But does prediction speed matter? 🤔 It depends. In most cases, probably not that much. After all, if you have only a few structures, it’s worth waiting for more accurate predictions. So, are slower methods more accurate? Not necessarily. A recent independent benchmark shows that P2Rank outperforms (in prediction success rate) newer, much slower Deep Learning based methods. (1/n)
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Petr Baudis
Petr Baudis@xpasky·
Meanwhile in the permanent underclass land, GLM-5.2 now continuously watches over my Opus' shoulders, interjecting with any concerns it spots on the fly (opm advisor style - I just stole it), and it's pretty cool to watch.
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Son Luong
Son Luong@sluongng·
Codex just found a “workaround” of not having sudo on my pc…
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Karel Krápník Berka
Karel Krápník Berka@caco3cz·
this is big in #alphafoldology
Alex Rives@alexrives

Today we're announcing ESMFold2, an open scientific engine to power prediction, design, and discovery across protein biology. The new model delivers state of the art performance on protein interactions, especially antibodies, a critical modality for therapeutics. We have designed and validated miniprotein binders and single chain antibodies across five therapeutic targets that are important in cancer and immunology. We are seeing very high success rates, and affinities at levels consistent with therapeutic activity. We’re also releasing an atlas of 6.8 billion proteins, and 1.1 billion predicted structures. ESMFold2 is built on a state of the art language model that has been trained on billions of protein sequences. A world model of protein biology emerges through language modeling. We’ve used the techniques of mechanistic interpretability developed to understand large language models to understand the concepts ESM uses to represent proteins. The model’s representation space has a compositional organization of features across scales, levels of complexity, and abstraction, that reflects and mirrors the understanding of protein biology developed through a century of empirical science. This understanding emerges without prior knowledge, just from language modeling of protein sequences. Language models are becoming a powerful substrate to understand and program biology. The design of protein interactions is one of the most fundamental problems in biophysics, and has critical implications for the discovery of new medicines. A simple gradient based search with the model was able to discover high-affinity protein binders. I'm excited by the potential this has to accelerate basic science and the understanding of proteins. And especially for the new avenues it opens up for therapeutic design and medicine.

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IOCB Prague
IOCB Prague@IOCBPrague·
🎨 Část areálu Ústavu organické chemie a biochemie AV ČR ve Stavitelské ulici lemuje šedá zeď a rádi bychom jí dali novou podobu. Proto vypisujeme veřejnou výzvu na návrh a realizaci murálu, který připomene 90. výročí narození chemika Antonína Holého – jedné z nejvýznamnějších osobností české vědy. Více na ► uochb.cz/cs/novinky/800 📲 #UOCHB #IOCB #IOCBPrague #AVCR #AkademievedCR #ceskaveda #chemie #popularizace
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Enveda
Enveda@enveda·
We’ve built the world’s first Chemical Sequencer, but unlocking nature’s chemistry still requires more data and better ways to understand it. That’s why we’re deepening our collaboration with @tomas_pluskal and his lab at @IOCBPrague, a global leader in natural product chemistry and plant #metabolomics. We’re proud to support the PhD work of Filip Jozefov, whose research combines machine learning and mass spectrometry. Filip is developing new machine learning approaches using a rich dataset generated in the lab. These approaches improve the accuracy of molecular structure prediction, which is an essential step toward decoding nature’s chemistry at scale. Our ongoing collaboration supports our commitment towards advancing cutting-edge science, pushing the boundaries of what’s possible in structure prediction, and helping to shape the future direction of the field.🚀 #MachineLearning #MassSpectrometry #DrugDiscovery #Biotech
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Radoslav Krivak
Radoslav Krivak@rdkbio·
@DdelAlamo What a cool idea! From now on, I'd like every paper to have two versions: one for people from the US, and another for Europe (and the rest)
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Corey Howe
Corey Howe@design_proteins·
Built a tool for myself to easily trim/view/search/download/renumber protein structures for binder design tasks (even on the phone!) wanted to share in case its helpful to anyone else seq.design
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Martin Larralde
Martin Larralde@althonos·
Low key waiting for bioinformatics software to get as slick as it is in 90's cyberpunk anime
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