@robofresh

There are only two important questions in life: Why are we here and how should we live? Computational chemist, christian, father of three.

 Darmstadt
kettensaegen.tumblr.com/
Joined October 2008
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🚀 Excited to share our #ICLR2023 work on 🚨 context-enriched molecule representations🚦 improve few-shot drug discovery 💊 🚨 Paper: openreview.net/pdf?id=XrMWUu… App: HuggingFace 🤗 under prep! #ICLR2023 🧑‍💼 poster 🗨: iclr.cc/virtual/2023/poster/… ⏰ Wed 3 May 4:30 pm - 6:30 pm CAT
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Tolle Aktion von @DeutschePostDHL : Hilfspaket bis 20kg für Menschen in der Ukraine packen, Label ausdrucken, Paket abgeben. DHL und ukrainische Post Ukrposhta transportieren sie kostenlos dorthin, wo sie am dringendsten benötigt werden. #weitersagen dhl.de/de/privatkunden/infor… – at Berlin, Germany
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The results of our joint work with the 2020 #merckfutureinsightprize winner @SieberLab is online. Thanks to Davide and Stephan for your great work and a wonderful collaboration.#DrugDiscovery #MachineLearning @robofresh @MerckHealthcare @UlrichBetz
Journal of Cheminformatics@jcheminf14 Nov 2022
new: "Tuning gradient boosting for imbalanced bioassay modelling with custom loss functions" jcheminf.biomedcentral.com/a…
Fig. 3: Benchmarking results for the proprietary HTS dataset.

ALT Fig. 3: Benchmarking results for the proprietary HTS dataset.

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3 years of work... the JUMP-Cell Painting Consortium has now released the world's largest public Cell Painting dataset! 117,000 compounds, 13,000 overexpressed genes, 8,000 gene knockdowns, w/images and extracted profiles 🤯 Data @ Cell Painting Gallery: github.com/jump-cellpainting…

GitHub - jump-cellpainting/datasets: Images and other data from the JUMP Cell Painting Consortium

Images and other data from the JUMP Cell Painting Consortium - jump-cellpainting/datasets

github.com
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CACHE #2 is on! 25 #compchem and #AI experts have 2 months to predict hits for NSP13, an important and challenging #COVID target. We will procure and test the compounds experimentally @thesgconline and publicly share methods and data. bit.ly/3EiIVJC
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Before you go and change the world - make sure you have turned the oven off.
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Antidote to longevity hopes - Martin Rees would rather end up in an English churchyard than in an American refrigerator. #curious2022
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Looking very much forward to working with CelerisTx on some challenging drug discovery projects! #AIDD #TPD #PROTACs
Endpoints News
@endpts9 Feb 2022
Merck KGaA has tapped CelerisTx, a Menlo Park, CA-based biotech with roots in Austria, and its artificial intelligence platform for two drug discovery projects. endpts.com/merck-kgaa-enlist…

Merck KGaA enlists little AI player on protein degrader discovery

Merck KGaA would like to come up with some protein degraders — the fashionable way. The German pharma has tapped CelerisTx, a Menlo Park, CA-based biotech with roots in Austria, and ...

endpoints.news
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Python programmers: tab vs. space
Onkel Barlow@OnkelBarlow27 Jan 2022
"Wozu TAB, das geht auch mit Leertaste!"
How could I live without @paperpile

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Small molecule drug discovery was never more exciting than today. And medicinal chemistry is were the real fun happens. We now have two openings in our MedChem department in Germany: linkedin.com/jobs/view/28411… linkedin.com/jobs/view/28411…. Join our team of drug hunters @merckgroup.
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Great talk by @A_Aspuru_Guzik at @merckgroup Informatics in Science Conference about generative design, lab of the future and how AI and automation can help in the potential world-wide quest for the next super material: methane remover when permafrost begins to thaw.
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This effort reminds me of the story in Seveneves by @nealstephenson Let's hope that it won't be necessary.
Are you passionate about machine-learning and AI methods for NBEs? We are looking for a NBE modeller to join or global team to build novel predictive and generative models for biologics. Come work with us! #alwayscurious #TeamEMDSerono #chemjobs career5.successfactors.eu/sf…
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Know your tautomers. Nice example how the bicycle of purine vs triazolo-pyrimidine-based METAP-2 inhibitors flip in the binding site due to different acceptor/donor functionality @TimoHeinrich71 #FIMC2021
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Really enjoying the conference so far- also great meeting platform for mix&mingle session afterwards. Thanks!
ChemMedChem@ChemMedChem8 Mar 2021
The final speaker of #FiMC2021 Day1 is Daniel Kuhn @merckgroup on how computational chemistry AI applications change the way we work in early #drugdiscovery. More about #AI in drug discovery & Merck's efforts here: merckgroup.com/en/research/s… #compchem #medchem #drugdesign #pharma
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Now registered for the Frontiers in Medicinal Chemistry 2021: Great program featuring my colleagues @merckgroup @TimoHeinrich71 (clinical MetAP2 inhibitor), @robofresh (AI-powered drug discovery) & @ross_tatjana (co-organizing the event) @GDCh_aktuell veranstaltungen.gdch.de/tms/…
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