2 papers
cs.LG2026
DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models
Yiming Qin, Kai Yi, Miruna Cretu +3
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of…
q-bio.BM2025
All-atom inverse protein folding through discrete flow matching
Kai Yi, Kiarash Jamali, Sjors H. W. Scheres
The recent breakthrough of AlphaFold3 in modeling complex biomolecular interactions, including those between proteins and ligands, nucleotides, or metal ions, creates new opportuni…