This week's #RDKit blog post shows how to create simple protein--ligand interaction diagrams. I think there's potential to take this a bit further... greglandrum.github.io/rdkit-blog/p...

“We only have a few minutes left so please keep your questions brief.” “Thank you for your talk, before I ask my convoluted question and get to the point, please allow me to tell you my name, title, position, rank and academic biography…”

OpenAI just updated ChatGPT to be able to use RDKit, a cheminformatics Python package. OpenAI's president says this makes ChatGPT "useful for scientific work across health, biology, and chemistry," but it is hilariously still not good at chemistry (🧵) #chemsky #AI ⚗️🧪🖥️

I will soon be posting a postdoc position in protein biochemistry/biophyics! Interested candidates are welcome to reach out at [email protected]. Experience in protein expression, purification, and assay development is a must. Structural biology would be great! Please RT :)

Rxn-INSIGHT also has some functions for molecules, but many more for reactions. Functional groups and rings are handled separately here: github.com/mrodobbe/Rxn...

RNA xkcd.com/3056

I will be playing in the O2 Arena! Well, I won't be playing, I'll be talking... and no, it's not the one in London but the one in Amsterdam... But if you're around, it would be cool to meet you there. 😊 www.dtls.nl/data-represe...

If you work in drug discovery and you read one thing this weekend, make it this exceptional J Med Chem editorial. Hits on almost every blessed thing I’ve tweetorialized over the last several years. Quantitation and Error Measurements in Dose–Response Curves

Sunday morning, Hamburg Fischmarkt.

Multiresistente Keime: Die Waffen gegen gefährliche Bakterien werden zunehmend stumpf, immer häufiger können lebensbedrohliche Infektionen nicht mehr therapiert werden. Ersatz gibt es bisher kaum. Im neuen Fraunhofer-Magazin stellen wir neue Chancen aus der angewandten Forschung vor: s.fhg.de/P3pj

Want to make beautiful scientific figures? Easy! The NIH released a library of 2000+ free scientific illustrations called *BioArt*. Check it out! bioart.niaid.nih.gov #AcademicSky #PsychSciSky 🧠🟦 🧪

After almost 10 years on consecutive temporary contracts, it was time for me to leave the MPI in Dortmund. Thank you to everyone for the really good time.

Fantastic resource for bio icons: NIH Bioart Source Build figures, presentations, and illustrations with 2,000+ science and medical art visuals. This collection of high-quality, scientifically accurate vectors, #icons, and brushes is freely available within the public domain. bioart.niaid.nih.gov

It's *that* Sunday...

Register! Broad Institute Machine Learning for Drug Discovery broad.io/mldd Oct 31/Nov 1 In-person, or free virtual attendance! Speakers: Jennifer Listgarten James Collins Jakob Uszkoreit Jian Tang Mila Antonia Mey Jakub Tomczak Henry van den Bedem Nicolas Stransky

Hey friends! Just letting you know about the full hybrid conference "AI in Chemistry". In-person registration (Cambridge, UK) closes tonight, and virtual registration will be open a while longer. It's a *great* conference ⚗ www.rscbmcs.org/events/aiche...

Join us and Herbert Waldmann, Dorothea Fiedler, Christian Hackenberger, Stephan Sieber, Tamir Gonen, Ralf Jungmann, Andrea Rentmeister, Ronald Micura, John Yates, Kerstin Goepfrich and Michael Jewett at the @GDChBiochem.bsky.social Conference (30.9.-02.10.24). veranstaltungen.gdch.de/microsite/in...

LOL. This is really hilarious. And so close to the truth, it hurts. github-roast.pages.dev (via @[email protected])

Cluster small molecules as Minimum Spanning Tree and visualize the results in an interactive, selectable scatter plot with structure tooltips: github.com/apahl/cluste...

Please excuse a non-nature post. This is happening now to bring awareness to Long Covid. I've been watching for half an hour and already learned a lot. Dianna Cowern is an incredible science Youtuber who's been in bed with Long Covid for almost two years. Hosted by Simone Giertz & others. 🧪

We had discussed internally some time ago, that the fact, that all SELFIES encode for valid structures might be detrimental to machine learning. A Nature machine intelligence article now seems to confirm this: www.nature.com/articles/s42... #ChemInformatics

Very interesting job opening at the MPI of Molecular Physiology in Dortmund in the field of data science on morphological cell imaging. This is the position for my succession at the COMAS: www.mpi-dortmund.mpg.de/news/jobs/da... #CellPainting #AcademicJobs

This is really driving me crazy: My boss does not want me to leave, I don't want to leave, but still I have to leave at the end of the year, because of the #WissenschaftsZeitvertragsGesetz. So today I reviewed the upcoming job posting for my successor, who should have exactly my qualifications.

Can you find activity in dark chemical matter? - Yes you can. With the #CellPainting assay. pubs.acs.org/doi/10.1021/...

As someone who had the glassblower make me a multiliter liquid-liquid continuous extractor in grad school, I approve!

The perks of living on the country side.

Delighted to announce that we not only successfully published a project together with #Sartorius assessing the activity of extractables from single-use applications in the #CellPainting assay, but this is also the first joint paper of my wife and me. doi.org/10.1038/s415...

Moon Lander is all of us!

If you ever wanted to trace back the steps you executed in the terminal, including the output, this is a very cool tool to use: #asciinema. It is now being rewritten in #RustLang (#RIIR): asciinema.org

We're back with a new release! 🎉 Highlights include improved force field optimizations, faster surfaces & orbitals, vibration spectra plots, and new tool icons, plus dozens of bug fixes, features, and new script plugins discuss.avogadro.cc/t/avogadro-1...

Proud of David Meijer who created CineMol to draw small molecule 3D models in vector format! 😎 The resulting drawings can be easily adapted further chemrxiv.org/engage/chemr... Try it here: moltools.bioinformatics.nl/cinemol 😎 #cheminformatics #CompMetabolomics - work with @marnixmedema.bsky.social

Dear colleagues, my temporary contract here at the MPI is ending this year, and for reasons of german work regulations (Wissenschaftszeitvertragsgesetz, a german word of typical length ;-) ), it can not be extended. So I am looking for new opportunities, preferably in Germany.

I really love Voila (github.com/voila-dashbo...) to quickly turn Jupyter Notebooks into interactive web apps that I can share with my boss for exploration. #MachineLearning #DataScience

Weekend fun.

There is finally a reactive Notebook for Python: marimo.io This looks really great.

Very interesting talk by Slava Ziegler at #EFMCISCB2023. She talked about her group's work on using cell painting to narrow down the mechanism of action and cellular targets of bioactive compounds. www.cell.com/cell-chemica...

I just added the videos from the first afternoon of the #RDKitUGM2023 to the UGM 2023 playlist on YouTube: www.youtube.com/playlist?lis... This set of videos includes the "Ask the community" session, something new that we tried this year.