Proud to have been part of this and work. Octant is one of the highest talent density places I have ever seen, and working with (and learning from) @calvin_hawe and the rest of the team was a blast.

Unlike gene/protein Tx, you can't easily collect data around a small molecule hit to probe SAR and train better AI models. This is a key challenge at OpenADMET, and excited to share how we are using @OctantBio's platform to attack it. blogpost in🧵 youtu.be/dD8dMO19SO4

Published a piece outlining our approaches at OpenADMET where we are trying to build the CASP for small molecule ADMET prediction w/ @fraser_lab @BioSteve @lnhandly @jchodera @Mark_Murcko @wpwalters nature.com/articles/s41467-0…

Starting to take Active learning loops for a spin at OpenADMET. Read more here: openadmet.ghost.io/model-tak…

People have been using agentic workflows for the OpenADMET competitions. Go to town if you’d like on the latest PXR prediction challenge that includes hundreds of structures and tens of thousands of ligands screened. openadmet.ghost.io/predictin…

Peptide bros can’t shut up about BPC-157, TB-500, CJC-1295, etc etc. Just wait until you guys try IQ>70.

Really cool internship @OctantBio at the bleeding edge of building autonomous models to iteratively design, build, and test hundreds of thousands of small molecules to inhibit HPV, funded by the Gates Foundation. Apply now! octant.bio/jobs?gh_jid=58500…

How are smart people so gullible about experimental peptides that have failed every clinical test ever. These things don’t do anything, period. If you want to take GLP drugs, just take the FDA approved versions! Readily available, no need to get them from a bathtub.

The next OpenADMET blind challenge is about to launch. This one is will predict Pregnane-X Receptor (PXR) induction. PXR is a nuclear hormone receptor and master regulator of drug-metabolizing enzymes and transporters. This challenge comes with a PXR dataset of more than *11,000* compounds sourced from two Enamine libraries (Discovery Diversity 10 set and FDA Approved Drugs set) profiled through a rigorous multi-step assay flow reminiscent of an on-target drug discovery program.

Calling all AI4Science Model builders! Announcing OpenADMET's 3rd Blind Challenge: Predicting PXR Induction We are releasing the largest self-consistent datasets on PXR induction and producing 110 new structures of PXR-ligand complexes. Details 👇 1/2

Diabolical work from the Australian Government's graphics team.

Fun OpenADMET data drop coming soon!

With the end of the OpenADMET Challenge comes the release of the full @expansionrx dataset. This is real-work ADMET data from a recently prosecuted series of drug discovery campaigns by Expansion Therapeutics on RNA mediated diseases. Don't sleep on it! huggingface.co/datasets/open…

Anyone else out there vibe circuit-building?

Train and submit your model predictions for the OpenADMET Expansion challenge!! Lots of submissions already rolling in. Check out the webinar from @wpwalters, @barrybunin @huggingface et al for more info youtube.com/watch?v=9v0Ej_FL…

Fun day hosting the OpenADMET on-site today including @AndyKilianski and @ARPA_H team, @fraser_lab and team, @wpwalters and team at @OctantBio .

We are excited to release a new Blind Challenge hosted by OpenADMET in partnership with ExpansionRx. It's been a tough time across the biotech industry, and many interesting programs are being cut to conserve funds. The team at Expansion reached out to us to offer to share their data, rather than have it disappear, to help the community broadly. We are excited to help and thankful to the team at Expansion, including Renato Skerlj, Jon Ainsley, and Mark Ledeboer, for their generosity. We're hoping to have regular data releases and blind competitions in the coming months, so please send us any questions/feedback on how to make these challenges more useful. Additionally, if you have data on inactive or shelved programs that you are willing to share, please reach out to me or @wpwalters — more information is available in the blog post linked in the tweet below.

We are thrilled to welcome @wpwalters as the Chief Scientist for the OpenADMET project. When @fraser_lab, @jchodera, Mark Murcko and I began discussing this idea, we hoped to have someone like Pat lead it someday. Today is that day!

The OpenADMET teams are cranking away. @jchodera @fraser_lab and I started to formalize the organization and we will have a lot more exciting news in the coming months. For now, here is the hello world blog post: openadmet.org/community/blog…

We have PhD scholarships @SydneyChemistry available to work on a range of drug discovery and chemical biology projects in my lab, applications close Feb 21 Please let any potentially interested candidates know! sydney.edu.au/scholarships/d…