Excited to share a recent preprint from my work at Schrödinger! We outline a new approach for flexible docking of macrocyclic ligands and benchmarked this on a manually curated dataset of macrocycle-receptor complexes. 🧵1/7
Jake Robson-Tull
@jrobsontull
Doing drug discovery things. Scientist at Schrodinger. Views are my own.
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This is really big if we can use it to replace nanobodies eventually
Today we're making RF Diffusion, our guided diffusion model for protein design with potential applications in medicine, vaccines & advanced materials, free to use. The software has proven much faster and more capable than prior protein design tools.
bakerlab.org/2023/03/30/rf-…View quoted post on X
I wonder if this could be a future nanobody alternative for cryo-em?
DALL-E’s amazing images are popping up all over the web. That software uses something called a diffusion model, which is trained to remove noise from static until a clear picture is formed.
Turns out diffusion models can design proteins too!View quoted post on X
Maybe all proteins should be named for their amenability to purification
Cryo-EM structures of human fucosidase FucA1 reveal insight into substrate recognition and catalysis cell.com/structure/full…View quoted post on X
An impressive effort for a single cryo-EM sample nature.com/articles/s4158…
