Interested in doing PhD at the intersection of ML and Drug Discovery🧬💊? Great opportunity to work with an amazing supervisor @ppxasjsm.bsky.social and apply ML to optimize fragment-to-lead decision-making. 🔗 www.findaphd.com/phds/project... #PhD #MachineLearning #DrugDiscovery

Congratulations to Dr @rohangorantla.bsky.social for passing his PhD viva today marking the first official Mey group Dr. Thank you to Andrea Volkamer and Chris Wood for conducting the viva and all the best on your future scientific adventures Rohan!

I'm co-hosting the first Builders in Biology meetup with Samarth Jajoo in Hyderabad on Jan 7 at the @popvax.com lab. It's an informal gathering to discuss research ideas people are excited about. Please feel free to register here if you're interested: lu.ma/po606g0h

2025 will be the year of AI for science Leveraging all the things we've recently learned training AI models for 1000x impact in science and this will need data! More details: huggingface.co/blog/lemater... Thread: ...

How can we build an Al virtual cell that simulates all functions and interactions of a cell? How will it transform research and drive breakthroughs in programmable biology, drug discovery and personalized medicine? Take a look at our paper in @cellpress.bsky.social! www.cell.com/cell/fulltex...

We’re thrilled to share our Nature Methods review on #CellPainting — your go-to resource for mastering Cell Painting! From MOA and toxicity prediction to contributing to candidate drugs in clinical trials, we’ve distilled 10 years of insights!

Excellent new paper (with code) by my former colleagues Steven Kearnes and Patrick Riley describing a procedure for associating confidence levels with regression model predictions in drug discovery. pubs.acs.org/doi/10.1021/...

Entropy is one of those formulas that many of us learn, swallow whole, and even use regularly without really understanding. (E.g., where does that “log” come from? Are there other possible formulas?) Yet there's an intuitive & almost inevitable way to arrive at this expression.

After two years, our paper on generative models for structure-based drug design is finally out in @natcomputsci.bsky.social www.nature.com/articles/s43...

We trained a model to co-generate protein sequence and structure by working in the ESMFold latent space, which encodes both. PLAID only requires sequences for training but generates all-atom structures! Really proud of @amyxlu.bsky.social 's effort leading this project end-to-end!

Can we do alchemistry with zinc? That’s the question we set out to answer in our paper tinyurl.com/j88h4n73. where we calculated binding free energies (RBFE) of known inhibitors with cross-class inhibition against serine- and metallo-β-lactamases, using open-source RBFE methods and metal models.

Super excited to preprint our work on developing a Biomolecular Emulator (BioEmu): Scalable emulation of protein equilibrium ensembles with generative deep learning from @msftresearch.bsky.social ch AI for Science. www.biorxiv.org/content/10.1...

👀What tools are you all using for finding literature and creating scientific figures? 📚🎨 Here's what I found useful - would love to hear your favourites! 🧵1/4 #Science #AcademicSky #PhDSky

Releasing SmolVLM, a small 2 billion parameters Vision+Language Model (VLM) built for on-device/in-browser inference with images/videos. Outperforms all models at similar GPU RAM usage and tokens throughputs Blog post: huggingface.co/blog/smolvlm

Exciting opportunity to intern with me 🙋‍♀️ & the entire research unit lead by @jhartford.bsky.social 🧠 on single-cell representation challenges 🦠 in gene perturbation imaging data 🧬 Come join Valence Labs London office 🇬🇧 powered by @recursionpharma.bsky.social: job-boards.greenhouse.io/valencelabs/...

Hi Bluesky! 👋 I'm a PhD student working on ML methods for Drug Discovery at Edinburgh with @ppxasjsm.bsky.social. Looking forward to connecting with fellow ML, CompChem, Bio and Drug Discovery folks!🧬💊💻 Sharing starter packs in 🧵 below that I found helpful in finding people working in the domain.

Together with @Novartis and the @theNCI using a fragment-based approach, we discovered novel hits which bound in the KRas "Switch I/II Pocket" and optimised these via a macrocyclization strategy. It was great fun. chemrxiv.org/engage/chemr... #computationalchemistry #medchem #compchem

A vertical takeoff of life science with #AI LLLMs. Publication of 10 new foundation models of Proteins, DNA, RNA, methylation, cells, and interactions, evolution, and design in the past couple of weeks! Unprecedented progress, reviewed in the new Ground Truths erictopol.substack.com/p/learning-t...

I am excited to announce publication of our latest BindingDB update paper! academic.oup.com/nar/advance-... Please repost, as I am *just* getting started on BlueSky-- thanks!

🚀 P2Rank 2.5 now offers #ChimeraX visualizations of ligand-binding site predictions (alongside #PyMOL ones)! Huge thanks to @javierutges.bsky.social and ChimeraX team for inspiration and help. Release Details: github.com/rdk/p2rank/r... 💡 Feedback welcome! #Bioinformatics #DrugDiscovery

Your body has 20-30 TRILLION red blood cells, but modeling them all isn’t feasible. To understand cancer spread, we developed a method (Adaptive Physics Refinement) to model cancer cells interacting with blood using just one AWS node. #cancerresearch #bloodflowmodel #HPC #bioengineering

Now I can share external links without the posts being down regulated - I thought it would share this again!:) I have compiled a list of now 100+ companies in the 'TechBio' space into a fully open database for the community. Find here and please share if you like open.substack.com/pub/harrisbi...

Today’s #JournalClub from @chemwedding.bsky.social discusses (questions?) the value of #equivalence in #neural_network architectures, feat. Works by @mmbronstein.bsky.social, Tess Smidt, Michele Ceriotti, and others. www.grynova-ccc.org/journal-club... #chemsky #ML

If you're interested in foundation models for materials and molecules, check out our repo: github.com/IBM/materials We have three models released based on SMILES, SELFIES and molecular graphs. More to come shortly - we aim to have a unified collection of state-of art models across all modalities.

Curious about how the Discover feed algorithm works on @bsky.app. Mine is mostly galaxy and nature photos - beautiful, but is that the norm? any ideas on how to improve my feed to find more content of interest? what are people seeing? 🤔

Absolutely delighted to be partnering with SIDB; combining AI and Autism Research to improve our understanding of ASDs. We have a very exciting collection of PhD projects open for applications - www.ai4biomed.io/research/pro... closing 8th January.

New preprint! We prospectively evaluate structure-based methods and measure how well they classify clinical kinase mutations as inhibitor–resistant or –sensitizing when compared against our NanoBRET assay. Alchemical methods are well-suited to modeling distal mutants! Link: doi.org/10.1101/2024...

This is happening in 30 min!

Hi Bluesky! 👋 I'm a PhD student working on ML methods for Drug Discovery at Edinburgh with @ppxasjsm.bsky.social. Looking forward to connecting with fellow ML, CompChem, Bio and Drug Discovery folks!🧬💊💻 Sharing starter packs in 🧵 below that I found helpful in finding people working in the domain.