The Isomorphic Labs Drug Design Engine unlocks a new frontier beyond AlphaFold

https://www.isomorphiclabs.com/articles/the-isomorphic-labs-drug-design-engine-unlocks-a-new-frontier

by tzury • 5 months ago

4 1 5 months ago

nycdatasci• 5 months ago

"We demonstrate that our IsoDDE more than doubles the accuracy of AlphaFold 3 on a challenging protein-ligand structure prediction generalisation benchmark, predicts small molecule binding-affinities with accuracies that exceed gold-standard physics-based methods at a fraction of the time and cost, and is able to accurately identify novel binding pockets on target proteins using only the amino acid sequence as input."

It seems like a key challenge here is not just creating a protein that will bind to a specific site, but also ensuring that off-target binding won't happen. Is this feasible? I'm not familiar with this space, but RefSeq [1] shows 442M proteins and the human protein atlas seems to only cover 17.4k [2]. Do we have comprehensive knowledge of human proteins that would allow us to identify off-site affinities?

[1] https://www.ncbi.nlm.nih.gov/refseq/

[2] https://www.proteinatlas.org/

The Isomorphic Labs Drug Design Engine unlocks a new frontier beyond AlphaFold

Related Stories