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James Fraser
@fraserlab.com

I hear so much about the growing power of predictive biology, especially in drug discovery and "co-folding". I want to see people put their GPU budget where their mouth is!

James Fraser
@fraserlab.com

CYP3A4 metabolizes something like half of the drugs on the market and it is the biggest single source of drug-drug interactions. It would be huge to be able to predict which molecules inhibit CYP3A4 and to modify them to remove this liability!

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James Fraser
@fraserlab.com

So if you think you can do structure prediction (or improve structure prediction with MD, etc), you should look at the CYP challenge that we at @openadmet.bsky.social are running right now: huggingface.co/spaces/opena...

huggingface.coOpenADMET CYP Blind Challenge - a Hugging Face Space by openadmetThis Gradio app lets you join the OpenADMET CYP Inhibition Blind Challenge. Upload a CSV or Parquet file with your regression or classification predictions, or a ZIP archive of PDB structures for t...
James Fraser
@fraserlab.com

I wanted to highlight the structure prediction track because it features 20 novel CryoEM structures of CYP3A4 bound to ligands, collected by Anna Karen Orta!

James Fraser
@fraserlab.com

If you want a head start, go look at what worked in our PXR challenge for structure prediction (do a lot of AI prediction, score with some physics is one strategy!)