PROflow: An iterative refinement model for PROTAC-induced structure prediction

arXiv:2405.06654v1 Announce Type: cross
Abstract: Proteolysis targeting chimeras (PROTACs) are small molecules that trigger the breakdown of traditionally ``undruggable'' proteins by binding simultaneously to their targets and degradation-associated proteins. A key challenge in their rational design is understanding their structural basis of activity. Due to the lack of crystal structures (18 in the PDB), existing PROTAC docking methods have been forced to simplify the problem into a distance-constrained protein-protein docking task. To address the data issue, we develop a novel …

abstract arxiv breakdown challenge cs.ai cs.lg design iterative key molecules prediction proteins q-bio.bm small targeting targets type understanding