Reposted by Alex Federation
New @talusbio.bsky.social #AI preprint just dropped 🚀
Meet Ptarmigan-1. It predicts which small molecules bind a protein, and which residues they hit, from sequence and 2D chemistry alone. No structures, no docking, no poses.
www.biorxiv.org/content/10.6...
Time for a 🧵 (1/13)
biorxiv.org
Structure-free, site-resolved contrastive learning extends small-molecule discovery beyond the reach of structure-based modeling
Virtual screening asks which molecules, among an enormous space of drug-like chemistry, are worth synthesizing and testing against a protein target. Most modern methods answer by building and scoring ...
