David Ryan Koes @dkoes.compstruct.org · Nov 26 1 / 2
We're looking forward to presenting this @workshopmlsb.bsky.social . This work was conceived and led by a group CPCB (@cmupittcompbio.bsky.social) students and learns a co-embedding of proteins and ligands to support ultra fast virtual screening. arxiv.org/pdf/2411.15418
16 likes 1 replies
?
Replies
Results on LIT-PCBA (an admittedly somewhat problematic benchmark) are quite good, although I personally don't see this replacing more traditional techniques so much as supplementing them. We're looking into using it to initialize "deep docking" runs.