Boltz-2 Co-folding Narrows an 867-Compound Library to 40 Picks, and Most Turn Out Active
- The authors tested whether a co-folding model can replace docking for triage, applying Boltz-2 to the cancer-linked enzyme AKR1B10.
- From a chemically diverse library of 867 candidates, they chose 40 by predicted affinity plus a diversity filter.
- About 70% of those tested showed inhibition at low-micromolar or better, and several submicromolar inhibitors with novel scaffolds emerged.
💡 Points
A 70% confirmation rate from 40 compounds is a striking number for virtual screening, though the starting library was already small and the target is an enzyme with a lipophilic, forgiving pocket. I'd want to see the same experiment on a harder target and against a docking baseline run on identical compounds. Still, a tractable assay count and novel chemotypes make this an easy workflow to copy for hit finding.
Efficient Discovery of Potent AKR1B10 Inhibitors Using Co-folding Model Boltz-2 ↗